ISDA: 9WY0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MCC

IUPAC Name: 6-acetamidopyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccncc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 N2 O3

Molecular weight: 180.161

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-acetamidopyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H8N2O3/c1-5(11)10-7-3-2-6(4-9-7)8(12)13/h2-4H,1H3,(H,12,13)(H,9,10,11)
InChIKey	InChI	1.06	RXSLHYTZMIUANX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1ccc(cn1)C(O)=O
SMILES	CACTVS	3.385	CC(=O)Nc1ccc(cn1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cn1)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1ccc(cn1)C(=O)O