ISDA: 4FUD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6UP

IUPAC Name: 8-aminonaphthalene-2-carboximidamide

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: C11 H11 N3

Molecular weight: 185.225

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	8-aminonaphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	8-azanylnaphthalene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N@H]=C(c1cc2c(cc1)cccc2N)N
InChI	InChI	1.03	InChI=1S/C11H11N3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h1-6H,12H2,(H3,13,14)
InChIKey	InChI	1.03	JXOUQPJAWDJHOP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=N)c1ccc2cccc(N)c2c1
SMILES	CACTVS	3.370	NC(=N)c1ccc2cccc(N)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1ccc2cccc(c2c1)N)/N
SMILES	OpenEye OEToolkits	1.7.6	c1cc2ccc(cc2c(c1)N)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	21707080
SureChEMBL	SCHEMBL7338726