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2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid
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ChemBase ID:
166028
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Molecular Formular:
C22H16N6O3
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Molecular Mass:
412.40084
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Monoisotopic Mass:
412.1283884
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SMILES and InChIs
SMILES:
c1ccc(c2c1[nH]c(=O)n2Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1n(Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(=O)[nH]2
InChI:
InChI=1S/C22H16N6O3/c29-21(30)17-6-3-7-18-19(17)28(22(31)23-18)12-13-8-10-14(11-9-13)15-4-1-2-5-16(15)20-24-26-27-25-20/h1-11H,12H2,(H,23,31)(H,29,30)(H,24,25,26,27)
InChIKey:
KLCPKPIDOPBIQW-UHFFFAOYSA-N
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Cite this record
CBID:166028 http://www.chembase.cn/molecule-166028.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid
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IUPAC Traditional name
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2-oxo-3-({4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-4-carboxylic acid
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Synonyms
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2,3-Dihydro-2-oxo-3-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid
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2,3-Dihydro-2-oxo-3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid
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CV 15959
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O-Desethyl Candesartan
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.2855906
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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0.2250447
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LogD (pH = 7.4)
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-1.5177262
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Log P
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3.50025
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Molar Refractivity
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127.4779 cm3
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Polarizability
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43.796215 Å3
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Polar Surface Area
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124.1 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent