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167479-16-5 molecular structure
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1-methyl-1H-indole-7-carboxylic acid

ChemBase ID: 101483
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
c1(c2n(ccc2ccc1)C)C(=O)O
Canonical SMILES:
OC(=O)c1cccc2c1n(C)cc2
InChI:
InChI=1S/C10H9NO2/c1-11-6-5-7-3-2-4-8(9(7)11)10(12)13/h2-6H,1H3,(H,12,13)
InChIKey:
DWKIPLIDZYRILV-UHFFFAOYSA-N

Cite this record

CBID:101483 http://www.chembase.cn/molecule-101483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-indole-7-carboxylic acid
IUPAC Traditional name
1-methylindole-7-carboxylic acid
Synonyms
1-methyl-1H-indole-7-carboxylic acid
CAS Number
167479-16-5
MDL Number
MFCD09879957
PubChem SID
162086781
PubChem CID
18388362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 18388362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.08184  H Acceptors
H Donor LogD (pH = 5.5) -0.4341747 
LogD (pH = 7.4) -1.5107652  Log P 1.9532667 
Molar Refractivity 49.2974 cm3 Polarizability 19.621744 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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