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162214464 molecular structure
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3-formyl-1-methyl-1H-indole-2-carboxylic acid

ChemBase ID: 120111
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
c1(c(n(c2c1cccc2)C)C(=O)O)C=O
Canonical SMILES:
O=Cc1c(C(=O)O)n(c2c1cccc2)C
InChI:
InChI=1S/C11H9NO3/c1-12-9-5-3-2-4-7(9)8(6-13)10(12)11(14)15/h2-6H,1H3,(H,14,15)
InChIKey:
XYANKXSPJQBIDM-UHFFFAOYSA-N

Cite this record

CBID:120111 http://www.chembase.cn/molecule-120111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-1-methyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-formyl-1-methylindole-2-carboxylic acid
Synonyms
3-formyl-1-methyl-1H-indole-2-carboxylic acid
PubChem SID
162214464
PubChem CID
4777913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 4777913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.278666  H Acceptors
H Donor LogD (pH = 5.5) 0.34123227 
LogD (pH = 7.4) -1.3926522  Log P 1.5857702 
Molar Refractivity 55.7589 cm3 Polarizability 21.527727 Å3
Polar Surface Area 59.3 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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