ISDA: 9P0U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFH

IUPAC Name: 7-benzamido-4-hydroxynaphthalene-2-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2ccccc2c1)c1ccccc1

InChI: InChI=1S/C17H13NO/c19-17(14-7-2-1-3-8-14)18-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H,(H,18,19)

InChI Key: PBVHCWSPPOGLNA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H13 N O5 S

Molecular weight: 343.354

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	7-benzamido-4-hydroxynaphthalene-2-sulfonic acid
OpenEye OEToolkits	3.1.0.0	7-benzamido-4-oxidanyl-naphthalene-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1cc(O)c2ccc(cc2c1)NC(=O)c1ccccc1
InChI	InChI	1.06	InChI=1S/C17H13NO5S/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11/h1-10,19H,(H,18,20)(H,21,22,23)
InChIKey	InChI	1.06	ZLHGMJOGMLVDFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc2cc(NC(=O)c3ccccc3)ccc12)[S](O)(=O)=O
SMILES	CACTVS	3.385	Oc1cc(cc2cc(NC(=O)c3ccccc3)ccc12)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(=O)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O

Chemical Database Mapping