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(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
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ChemBase ID:
200300
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Molecular Formular:
C18H15ClN2O2
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Molecular Mass:
326.7769
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Monoisotopic Mass:
326.08220541
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SMILES and InChIs
SMILES:
c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(Cl)ccc1)C(=O)O
Canonical SMILES:
Clc1cccc(c1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
InChI:
InChI=1S/C18H15ClN2O2/c19-11-5-3-4-10(8-11)16-17-13(9-15(21-16)18(22)23)12-6-1-2-7-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16?/m0/s1
InChIKey:
FKOLFVCDUQJXAU-VYRBHSGPSA-N
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Cite this record
CBID:200300 http://www.chembase.cn/molecule-200300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
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IUPAC Traditional name
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(3S)-1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-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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1.7860987
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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1.2067571
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LogD (pH = 7.4)
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1.1551728
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Log P
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1.2070899
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Molar Refractivity
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88.4971 cm3
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Polarizability
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35.648853 Å3
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Polar Surface Area
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65.12 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
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent