ISDA: 9M9B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENC

IUPAC Name: 1-[6-(furan-2-yl)pyridin-3-yl]-~{N}-methyl-methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccco2)nc1

InChI: InChI=1S/C9H7NO/c1-2-6-10-8(4-1)9-5-3-7-11-9/h1-7H

InChI Key: RIAJQFIZKHZWMP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H12 N2 O

Molecular weight: 188.226

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[6-(furan-2-yl)pyridin-3-yl]-~{N}-methyl-methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3
InChIKey	InChI	1.06	UDZJNNURWGNFCN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1ccc(nc1)c2occc2
SMILES	CACTVS	3.385	CNCc1ccc(nc1)c2occc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNCc1ccc(nc1)c2ccco2
SMILES	OpenEye OEToolkits	2.0.7	CNCc1ccc(nc1)c2ccco2

Chemical Database Mapping