ISDA: 9Z09

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZT

IUPAC Name: 3-(4-bromobenzamido)pyrazine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cnccn1)c1ccccc1

InChI: InChI=1S/C11H9N3O/c15-11(9-4-2-1-3-5-9)14-10-8-12-6-7-13-10/h1-8H,(H,13,14,15)

InChI Key: NGSNKNGDGXSICN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H9 Br N4 O2

Molecular weight: 321.129

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(4-bromobenzamido)pyrazine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	3-[(4-bromophenyl)carbonylamino]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1nccnc1C(N)=O)c1ccc(Br)cc1
InChI	InChI	1.06	InChI=1S/C12H9BrN4O2/c13-8-3-1-7(2-4-8)12(19)17-11-9(10(14)18)15-5-6-16-11/h1-6H,(H2,14,18)(H,16,17,19)
InChIKey	InChI	1.06	SAZAWTYKBYDDJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1nccnc1NC(=O)c2ccc(Br)cc2
SMILES	CACTVS	3.385	NC(=O)c1nccnc1NC(=O)c2ccc(Br)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)Nc2c(nccn2)C(=O)N)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)Nc2c(nccn2)C(=O)N)Br