ISDA: 9SZX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSL

IUPAC Name: 3-[(6-methylnaphthalen-2-yl)sulfonylamino]propanoic acid

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: C14 H15 N O4 S

Molecular weight: 293.338

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[(6-methylnaphthalen-2-yl)sulfonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H15NO4S/c1-10-2-3-12-9-13(5-4-11(12)8-10)20(18,19)15-7-6-14(16)17/h2-5,8-9,15H,6-7H2,1H3,(H,16,17)
InChIKey	InChI	1.06	RVPUKQLGBNQMQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2cc(ccc2c1)[S](=O)(=O)NCCC(O)=O
SMILES	CACTVS	3.385	Cc1ccc2cc(ccc2c1)[S](=O)(=O)NCCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2cc(ccc2c1)S(=O)(=O)NCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2cc(ccc2c1)S(=O)(=O)NCCC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	1242537
ZINC	ZINC000001050098