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30448-16-9 molecular structure
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7-methyl-1H-indole-3-carboxylic acid

ChemBase ID: 70375
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
[nH]1cc(c2cccc(c12)C)C(=O)O
Canonical SMILES:
OC(=O)c1c[nH]c2c1cccc2C
InChI:
InChI=1S/C10H9NO2/c1-6-3-2-4-7-8(10(12)13)5-11-9(6)7/h2-5,11H,1H3,(H,12,13)
InChIKey:
SRYCADDCUWPWAE-UHFFFAOYSA-N

Cite this record

CBID:70375 http://www.chembase.cn/molecule-70375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-1H-indole-3-carboxylic acid
IUPAC Traditional name
7-methyl-1H-indole-3-carboxylic acid
Synonyms
7-Methyl-1H-indole-3-carboxylic acid
CAS Number
30448-16-9
MDL Number
MFCD06203634
PubChem SID
162036095
PubChem CID
14810856

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5381813  H Acceptors
H Donor LogD (pH = 5.5) 0.28807342 
LogD (pH = 7.4) -1.1206154  Log P 2.2430122 
Molar Refractivity 49.4419 cm3 Polarizability 19.630005 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
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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