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LVE

Summary
Name:3-O-methyltolcapone
Formula:C15 H13 N O5
Formal charge:0
Formula weight:287.267 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(3-methoxy-5-nitro-4-oxidanyl-phenyl)-(4-methylphenyl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3
InChIKeyInChI1.03VCNSNEJUGBEWTA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2
SMILESCACTVS3.385COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccc(cc1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-]

217705

PDB entries from 2024-03-27

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