ISDA: 9EIM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BI9

IUPAC Name: {2-chloro-4-[methyl(phenyl)carbamoyl]phenyl}boronic acid

Formal Charge: -1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C13H11NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10H,(H,14,15)

InChI Key: ZVSKZLHKADLHSD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 B Cl N O4

Molecular weight: 306.529

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 7

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	{2-chloro-4-[methyl(phenyl)carbamoyl]phenyl}trihydroxidoborate(1-)
OpenEye OEToolkits	3.1.0.0	[2-chloranyl-4-[methyl(phenyl)carbamoyl]phenyl]-tris(oxidanyl)boranuide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O[B-](O)(O)c1ccc(cc1Cl)C(=O)N(C)c1ccccc1
InChI	InChI	1.06	InChI=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
InChIKey	InChI	1.06	FREYGAIWHYLVSY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(=O)c1ccc(c(Cl)c1)[B-](O)(O)O)c2ccccc2
SMILES	CACTVS	3.385	CN(C(=O)c1ccc(c(Cl)c1)[B-](O)(O)O)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	[B-](c1ccc(cc1Cl)C(=O)N(C)c2ccccc2)(O)(O)O
SMILES	OpenEye OEToolkits	3.1.0.0	[B-](c1ccc(cc1Cl)C(=O)N(C)c2ccccc2)(O)(O)O

Chemical Database Mapping

Database	Reference ID
PubChem	178348706