ISDA: 9P0T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFI

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccc3ccccc3c2)cc1

InChI: InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H

InChI Key: KEQFTVQCIQJIQW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H13 N O4 S

Molecular weight: 315.344

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1cc(O)c2ccc(cc2c1)Nc1ccccc1
InChI	InChI	1.06	InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
InChIKey	InChI	1.06	YGNDWDUEMICDLW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc2cc(Nc3ccccc3)ccc12)[S](O)(=O)=O
SMILES	CACTVS	3.385	Oc1cc(cc2cc(Nc3ccccc3)ccc12)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Nc2ccc3c(c2)cc(cc3O)S(=O)(=O)O

Chemical Database Mapping