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CHEBI:93306 - 4-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester

ChEBI IDCHEBI:93306
ChEBI Name4-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
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DownloadsMolfile
FormulaC18H13N3O6S
Net Charge0
Average Mass399.384
Monoisotopic Mass399.05251
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIInChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3
InChIKeyUMKSGEWGYQSSMF-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
4-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester (CHEBI:93306) is a nitrobenzoic acid (CHEBI:25553)
Manual XrefsDatabases
LSM-3662LINCS