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TCW

Summary
Name:Tolcapone
Synonyms:(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
Formula:C14 H11 N O5
Formal charge:0
Formula weight:273.241 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
OpenEye OEToolkits1.7.2(4-methylphenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
InChIInChI1.03InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyInChI1.03MIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
SMILESCACTVS3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
SMILESOpenEye OEToolkits1.7.2Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]

218853

PDB entries from 2024-04-24

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