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128717-77-1 molecular structure
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7-methoxy-1H-indole-3-carboxylic acid

ChemBase ID: 287240
Molecular Formular: C10H9NO3
Molecular Mass: 191.18336
Monoisotopic Mass: 191.05824315
SMILES and InChIs

SMILES:
O=C(c1c[nH]c2c1cccc2OC)O
Canonical SMILES:
COc1cccc2c1[nH]cc2C(=O)O
InChI:
InChI=1S/C10H9NO3/c1-14-8-4-2-3-6-7(10(12)13)5-11-9(6)8/h2-5,11H,1H3,(H,12,13)
InChIKey:
MSALXMDIYCKASR-UHFFFAOYSA-N

Cite this record

CBID:287240 http://www.chembase.cn/molecule-287240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1H-indole-3-carboxylic acid
IUPAC Traditional name
7-methoxy-1H-indole-3-carboxylic acid
Synonyms
7-Methoxy-1H-indole-3-carboxylic acid
CAS Number
128717-77-1
PubChem SID
180672771
PubChem CID
15067967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15067967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5482166  H Acceptors
H Donor LogD (pH = 5.5) -0.37335497 
LogD (pH = 7.4) -1.7884974  Log P 1.5719194 
Molar Refractivity 50.8639 cm3 Polarizability 20.38482 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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