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162214371 molecular structure
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3-formyl-1H-indole-2-carboxylic acid

ChemBase ID: 120018
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
c1(c(c2c([nH]1)cccc2)C=O)C(=O)O
Canonical SMILES:
O=Cc1c([nH]c2c1cccc2)C(=O)O
InChI:
InChI=1S/C10H7NO3/c12-5-7-6-3-1-2-4-8(6)11-9(7)10(13)14/h1-5,11H,(H,13,14)
InChIKey:
PRFDLSPESODVAW-UHFFFAOYSA-N

Cite this record

CBID:120018 http://www.chembase.cn/molecule-120018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-formyl-1H-indole-2-carboxylic acid
Synonyms
3-formyl-1H-indole-2-carboxylic acid
PubChem SID
162214371
PubChem CID
4777843

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 4777843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4921184  H Acceptors
H Donor LogD (pH = 5.5) 0.3148518 
LogD (pH = 7.4) -1.4522026  Log P 1.3620942 
Molar Refractivity 50.8622 cm3 Polarizability 19.768177 Å3
Polar Surface Area 70.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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