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83141-00-8 molecular structure
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3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid

ChemBase ID: 311348
Molecular Formular: C14H15NO2
Molecular Mass: 229.2744
Monoisotopic Mass: 229.11027873
SMILES and InChIs

SMILES:
n1(c2c(c(C(=O)O)ccc2)C)c(ccc1C)C
Canonical SMILES:
OC(=O)c1cccc(c1C)n1c(C)ccc1C
InChI:
InChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKey:
KUCNTTWMSZKVRI-UHFFFAOYSA-N

Cite this record

CBID:311348 http://www.chembase.cn/molecule-311348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
IUPAC Traditional name
3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
Synonyms
3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CAS Number
83141-00-8
MDL Number
MFCD02085007

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.866302  LogD (pH = 7.4) 0.2740113 
Log P 3.5048914  Molar Refractivity 78.4072 cm3
Polarizability 25.926313 Å3 Polar Surface Area 42.23 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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