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91913-76-7 molecular structure
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1-methoxy-1H-indole-3-carboxylic acid

ChemBase ID: 306052
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cn2OC)C(=O)O
Canonical SMILES:
COn1cc(c2c1cccc2)C(=O)O
InChI:
InChI=1S/C10H9NO3/c1-14-11-6-8(10(12)13)7-4-2-3-5-9(7)11/h2-6H,1H3,(H,12,13)
InChIKey:
NYXZLEZAQMDQPX-UHFFFAOYSA-N

Cite this record

CBID:306052 http://www.chembase.cn/molecule-306052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-1H-indole-3-carboxylic acid
IUPAC Traditional name
1-methoxyindole-3-carboxylic acid
Synonyms
1-Methoxyindole-3-carboxylic acid
CAS Number
91913-76-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02757
Data Source Data ID Price
BioBioPha
BBP02757 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4794252  H Acceptors
H Donor LogD (pH = 5.5) -0.5761998 
LogD (pH = 7.4) -1.9461821  Log P 1.4352463 
Molar Refractivity 52.0583 cm3 Polarizability 20.384813 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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