ISDA: 6F5R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CQZ

IUPAC Name: 2-(3-oxidanylpropylamino)pyridine-4-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: C9 H12 N2 O3

Molecular weight: 196.203

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
InChIKey	InChI	1.03	FWYOTGNTHMHGFK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCCNc1cc(ccn1)C(O)=O
SMILES	CACTVS	3.385	OCCCNc1cc(ccn1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc(cc1C(=O)O)NCCCO
SMILES	OpenEye OEToolkits	2.0.6	c1cnc(cc1C(=O)O)NCCCO

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5618110
PubChem	53408821