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23872-36-8 molecular structure
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4-chloro-1H-indole-3-carboxylic acid

ChemBase ID: 294478
Molecular Formular: C9H6ClNO2
Molecular Mass: 195.60244
Monoisotopic Mass: 195.00870612
SMILES and InChIs

SMILES:
O=C(c1c[nH]c2c1c(Cl)ccc2)O
Canonical SMILES:
OC(=O)c1c[nH]c2c1c(Cl)ccc2
InChI:
InChI=1S/C9H6ClNO2/c10-6-2-1-3-7-8(6)5(4-11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKey:
DRKHLIJRUYVIOY-UHFFFAOYSA-N

Cite this record

CBID:294478 http://www.chembase.cn/molecule-294478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-indole-3-carboxylic acid
IUPAC Traditional name
4-chloro-1H-indole-3-carboxylic acid
Synonyms
4-Chloro-1H-indole-3-carboxylic acid
CAS Number
23872-36-8
PubChem SID
180680009
PubChem CID
13978439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD96336 Please log in.
Data Source Data ID
PubChem 13978439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.498762  H Acceptors
H Donor LogD (pH = 5.5) 0.3407704 
LogD (pH = 7.4) -1.0421193  Log P 2.3336353 
Molar Refractivity 49.2055 cm3 Polarizability 19.748358 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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