ISDA: 7G0X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WLX

IUPAC Name: isoquinolin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2cnccc2c1

InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H

InChI Key: AWJUIBRHMBBTKR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H8 N2

Molecular weight: 144.173

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	isoquinolin-3-amine
OpenEye OEToolkits	2.0.7	isoquinolin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1cc2ccccc2cn1
InChI	InChI	1.06	InChI=1S/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)
InChIKey	InChI	1.06	VYCKDIRCVDCQAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc2ccccc2cn1
SMILES	CACTVS	3.385	Nc1cc2ccccc2cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2cnc(cc2c1)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cnc(cc2c1)N

Chemical Database Mapping