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298686-55-2 molecular structure
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3-(2-methylfuran-3-amido)benzoic acid

ChemBase ID: 311871
Molecular Formular: C13H11NO4
Molecular Mass: 245.23074
Monoisotopic Mass: 245.06880784
SMILES and InChIs

SMILES:
c1(C(=O)Nc2cc(C(=O)O)ccc2)c(occ1)C
Canonical SMILES:
O=C(c1ccoc1C)Nc1cccc(c1)C(=O)O
InChI:
InChI=1S/C13H11NO4/c1-8-11(5-6-18-8)12(15)14-10-4-2-3-9(7-10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey:
ROJXTCDVXKNYKB-UHFFFAOYSA-N

Cite this record

CBID:311871 http://www.chembase.cn/molecule-311871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylfuran-3-amido)benzoic acid
IUPAC Traditional name
3-(2-methylfuran-3-amido)benzoic acid
Synonyms
3-[(2-methyl-3-furoyl)amino]benzoic acid
CAS Number
298686-55-2
MDL Number
MFCD01926027

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) 0.4746562  LogD (pH = 7.4) -1.1414135 
Log P 2.0625203  Molar Refractivity 66.5108 cm3
Polarizability 23.953773 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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