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2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-13C3)propanedioic acid
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ChemBase ID:
166685
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Molecular Formular:
C19H20N2O6
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Molecular Mass:
375.34986451
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Monoisotopic Mass:
375.14220088
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SMILES and InChIs
SMILES:
c1c(ccc(c1)Cn1c(cnc1CCCC)C=[13C]([13C](=O)O)[13C](=O)O)C(=O)O
Canonical SMILES:
CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)C=[13C]([13C](=O)O)[13C](=O)O
InChI:
InChI=1S/C19H20N2O6/c1-2-3-4-16-20-10-14(9-15(18(24)25)19(26)27)21(16)11-12-5-7-13(8-6-12)17(22)23/h5-10H,2-4,11H2,1H3,(H,22,23)(H,24,25)(H,26,27)/i15+1,18+1,19+1
InChIKey:
IGNRJIWLJYGTJZ-QAJMAZIPSA-N
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Cite this record
CBID:166685 http://www.chembase.cn/molecule-166685.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazol-5-yl}methylidene)(1,2,3-13C3)propanedioic acid
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IUPAC Traditional name
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2-({2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl}methylidene)(1,2,3-13C3)propanedioic acid
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Synonyms
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2-[[2-Butyl-1-[[4-(carboxyphenyl)]methyl]-1H-imidazol-5-yl]methylene]propanedioic Acid-13C3
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4-[[2-Butyl-5-(2,2-dicarboxyvinyl)-1H-imidazol-1yl)methylbenzoic Acid-13C3
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Des[2-(2-thienylmethyl)] Eprosartan-2-carboxylic Acid-13C3
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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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2.6118703
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H Acceptors
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7
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H Donor
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3
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LogD (pH = 5.5)
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-1.5479597
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LogD (pH = 7.4)
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-5.383906
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Log P
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1.5510782
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Molar Refractivity
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97.0016 cm3
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Polarizability
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36.431553 Å3
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Polar Surface Area
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129.72 Å2
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Rotatable Bonds
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9
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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