ISDA: 13CV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFD

IUPAC Name: 3-(2-chloroacetamido)-N-(pyridin-2-yl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccn1)c1ccccc1

InChI: InChI=1S/C12H10N2O/c15-12(10-6-2-1-3-7-10)14-11-8-4-5-9-13-11/h1-9H,(H,13,14,15)

InChI Key: LZIJKEIPCFEOLH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 Cl N3 O2

Molecular weight: 289.717

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(2-chloroacetamido)-N-(pyridin-2-yl)benzamide
OpenEye OEToolkits	3.1.0.0	3-(2-chloranylethanoylamino)-~{N}-pyridin-2-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccccn1)c1cccc(NC(=O)CCl)c1
InChI	InChI	1.06	InChI=1S/C14H12ClN3O2/c15-9-13(19)17-11-5-3-4-10(8-11)14(20)18-12-6-1-2-7-16-12/h1-8H,9H2,(H,17,19)(H,16,18,20)
InChIKey	InChI	1.06	AWMRHRCEJUNJFG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)Nc1cccc(c1)C(=O)Nc2ccccn2
SMILES	CACTVS	3.385	ClCC(=O)Nc1cccc(c1)C(=O)Nc2ccccn2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)NC(=O)c2cccc(c2)NC(=O)CCl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)NC(=O)c2cccc(c2)NC(=O)CCl