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505071-98-7 molecular structure
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3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid

ChemBase ID: 311553
Molecular Formular: C15H15NO3
Molecular Mass: 257.2845
Monoisotopic Mass: 257.10519335
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1cc(C(=O)O)ccc1C
Canonical SMILES:
O=Cc1cc(n(c1C)c1cc(ccc1C)C(=O)O)C
InChI:
InChI=1S/C15H15NO3/c1-9-4-5-12(15(18)19)7-14(9)16-10(2)6-13(8-17)11(16)3/h4-8H,1-3H3,(H,18,19)
InChIKey:
JROHLCMQZNZGHG-UHFFFAOYSA-N

Cite this record

CBID:311553 http://www.chembase.cn/molecule-311553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
IUPAC Traditional name
3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
Synonyms
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid
CAS Number
505071-98-7
MDL Number
MFCD02629500

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8720812  LogD (pH = 7.4) 0.16501725 
Log P 3.2173936  Molar Refractivity 84.9912 cm3
Polarizability 27.819975 Å3 Polar Surface Area 59.3 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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