ISDA: 9YBS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CT6

IUPAC Name: 5-(hex-1-yn-1-yl)pyridine-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: C12 H13 N O2

Molecular weight: 203.237

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-(hex-1-yn-1-yl)pyridine-3-carboxylic acid
OpenEye OEToolkits	3.1.0.0	5-hex-1-ynylpyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)c1cc(C#CCCCC)cnc1
InChI	InChI	1.06	InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
InChIKey	InChI	1.06	FKWDNFDBDZUPIQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC#Cc1cncc(c1)C(O)=O
SMILES	CACTVS	3.385	CCCCC#Cc1cncc(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCC#Cc1cc(cnc1)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCC#Cc1cc(cnc1)C(=O)O