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6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
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ChemBase ID:
72154
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Molecular Formular:
C9H12N4O2
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Molecular Mass:
208.21718
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Monoisotopic Mass:
208.09602564
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SMILES and InChIs
SMILES:
n1c(n[nH]c1N)C1C(C(=O)O)CC=CC1
Canonical SMILES:
OC(=O)C1CC=CCC1c1n[nH]c(n1)N
InChI:
InChI=1S/C9H12N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)(H3,10,11,12,13)
InChIKey:
NKUGEHQZWWVAME-UHFFFAOYSA-N
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Cite this record
CBID:72154 http://www.chembase.cn/molecule-72154.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
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IUPAC Traditional name
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6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
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Synonyms
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6-(5-Amino-1H-1,2,4-triazol-3-yl)-cyclohex-3-ene-1-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.382296
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.723316
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LogD (pH = 7.4)
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-2.311268
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Log P
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-0.045335446
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Molar Refractivity
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56.2763 cm3
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Polarizability
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19.908718 Å3
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Polar Surface Area
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104.89 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent