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A1BI9

Summary
Name:{2-chloro-4-[methyl(phenyl)carbamoyl]phenyl}boronic acid
Formula:C14 H14 B Cl N O4
Formal charge:-1
Formula weight:306.529 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52{2-chloro-4-[methyl(phenyl)carbamoyl]phenyl}trihydroxidoborate(1-)
OpenEye OEToolkits3.1.0.0[2-chloranyl-4-[methyl(phenyl)carbamoyl]phenyl]-tris(oxidanyl)boranuide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O[B-](O)(O)c1ccc(cc1Cl)C(=O)N(C)c1ccccc1
InChIInChI1.06InChI=1S/C14H14BClNO4/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12(13(16)9-10)15(19,20)21/h2-9,19-21H,1H3/q-1
InChIKeyInChI1.06FREYGAIWHYLVSY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C(=O)c1ccc(c(Cl)c1)[B-](O)(O)O)c2ccccc2
SMILESCACTVS3.385CN(C(=O)c1ccc(c(Cl)c1)[B-](O)(O)O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[B-](c1ccc(cc1Cl)C(=O)N(C)c2ccccc2)(O)(O)O
SMILESOpenEye OEToolkits3.1.0.0[B-](c1ccc(cc1Cl)C(=O)N(C)c2ccccc2)(O)(O)O

257179

PDB entries from 2026-07-29

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