ISDA: 4FUG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9UP

IUPAC Name: methyl (7-carbamimidoylnaphthalen-1-yl)carbamate

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: C13 H13 N3 O2

Molecular weight: 243.261

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	methyl (7-carbamimidoylnaphthalen-1-yl)carbamate
OpenEye OEToolkits	1.7.6	methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N
InChI	InChI	1.03	InChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17)
InChIKey	InChI	1.03	QRWVPIXNCDJOGY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COC(=O)Nc1cccc2ccc(cc12)C(N)=N
SMILES	CACTVS	3.370	COC(=O)Nc1cccc2ccc(cc12)C(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)OC)/N
SMILES	OpenEye OEToolkits	1.7.6	COC(=O)Nc1cccc2c1cc(cc2)C(=N)N

Chemical Database Mapping

Database	Reference ID
PubChem	45267035
ZINC	ZINC000042966193