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86153-24-4 molecular structure
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7-chloro-1H-indole-3-carboxylic acid

ChemBase ID: 293730
Molecular Formular: C9H6ClNO2
Molecular Mass: 195.60244
Monoisotopic Mass: 195.00870612
SMILES and InChIs

SMILES:
O=C(c1c[nH]c2c1cccc2Cl)O
Canonical SMILES:
OC(=O)c1c[nH]c2c1cccc2Cl
InChI:
InChI=1S/C9H6ClNO2/c10-7-3-1-2-5-6(9(12)13)4-11-8(5)7/h1-4,11H,(H,12,13)
InChIKey:
DBCJWTBYVXEBJY-UHFFFAOYSA-N

Cite this record

CBID:293730 http://www.chembase.cn/molecule-293730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-1H-indole-3-carboxylic acid
IUPAC Traditional name
7-chloro-1H-indole-3-carboxylic acid
Synonyms
7-Chloro-1H-indole-3-carboxylic acid
CAS Number
86153-24-4
PubChem SID
180679261
PubChem CID
25418670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25418670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5230184  H Acceptors
H Donor LogD (pH = 5.5) 0.36410117 
LogD (pH = 7.4) -1.0347464  Log P 2.3336353 
Molar Refractivity 49.2055 cm3 Polarizability 19.754286 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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