ISDA: 9MJX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BL5

IUPAC Name: 5,6-diaminopyridine-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: C6 H7 N3 O2

Molecular weight: 153.139

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5,6-diaminopyridine-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	5,6-bis(azanyl)pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1cc(cnc1N)C(=O)O
InChI	InChI	1.06	InChI=1S/C6H7N3O2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,7H2,(H2,8,9)(H,10,11)
InChIKey	InChI	1.06	AMUTYVGRCVFCCD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(cnc1N)C(O)=O
SMILES	CACTVS	3.385	Nc1cc(cnc1N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(cnc(c1N)N)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(cnc(c1N)N)C(=O)O

Chemical Database Mapping