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435288-00-9 molecular structure
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4-(furan-2-amido)-3-methylbenzoic acid

ChemBase ID: 312084
Molecular Formular: C13H11NO4
Molecular Mass: 245.23074
Monoisotopic Mass: 245.06880784
SMILES and InChIs

SMILES:
C(=O)(Nc1c(cc(C(=O)O)cc1)C)c1occc1
Canonical SMILES:
Cc1cc(ccc1NC(=O)c1ccco1)C(=O)O
InChI:
InChI=1S/C13H11NO4/c1-8-7-9(13(16)17)4-5-10(8)14-12(15)11-3-2-6-18-11/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey:
CZJAOOFHZPRODD-UHFFFAOYSA-N

Cite this record

CBID:312084 http://www.chembase.cn/molecule-312084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(furan-2-amido)-3-methylbenzoic acid
IUPAC Traditional name
4-(furan-2-amido)-3-methylbenzoic acid
Synonyms
4-(2-furoylamino)-3-methylbenzoic acid
CAS Number
435288-00-9
MDL Number
MFCD07357963

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) 0.9328622  LogD (pH = 7.4) -0.76868504 
Log P 2.2963815  Molar Refractivity 66.2798 cm3
Polarizability 23.95517 Å3 Polar Surface Area 79.54 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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