ISDA: 9VRF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ES9

IUPAC Name: naphthalen-1-yl ~{N}-methylcarbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ccccc2c1

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N O2

Molecular weight: 201.221

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	naphthalen-1-yl ~{N}-methylcarbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
InChIKey	InChI	1.06	CVXBEEMKQHEXEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)Oc1cccc2ccccc12
SMILES	CACTVS	3.385	CNC(=O)Oc1cccc2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)Oc1cccc2c1cccc2
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)Oc1cccc2c1cccc2

Chemical Database Mapping