ISDA: 13XV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C9S

IUPAC Name: N-(3-hydroxy-4-methylphenyl)furan-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1ccco1

InChI: InChI=1S/C11H9NO2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13)

InChI Key: XHVDWCKBZSFUDE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N O3

Molecular weight: 217.221

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3-hydroxy-4-methylphenyl)furan-2-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-(4-methyl-3-oxidanyl-phenyl)furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccc(C)c(O)c1)c1ccco1
InChI	InChI	1.06	InChI=1S/C12H11NO3/c1-8-4-5-9(7-10(8)14)13-12(15)11-3-2-6-16-11/h2-7,14H,1H3,(H,13,15)
InChIKey	InChI	1.06	DIPYUCDKLWIPQH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(=O)c2occc2)cc1O
SMILES	CACTVS	3.385	Cc1ccc(NC(=O)c2occc2)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1O)NC(=O)c2ccco2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1O)NC(=O)c2ccco2

Chemical Database Mapping

Database	Reference ID
PubChem	837250