ISDA: 9JS8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EC1

IUPAC Name: 2-chloranyl-3-(4-methylsulfanylphenoxy)-6-nitro-aniline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccc2)cc1

InChI: InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: USIUVYZYUHIAEV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H11 Cl N2 O3 S

Molecular weight: 310.756

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-3-(4-methylsulfanylphenoxy)-6-nitro-aniline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H11ClN2O3S/c1-20-9-4-2-8(3-5-9)19-11-7-6-10(16(17)18)13(15)12(11)14/h2-7H,15H2,1H3
InChIKey	InChI	1.06	WRPZEFTYHRJVMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1ccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)cc1
SMILES	CACTVS	3.385	CSc1ccc(Oc2ccc(c(N)c2Cl)[N+]([O-])=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1)Oc2ccc(c(c2Cl)N)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	CSc1ccc(cc1)Oc2ccc(c(c2Cl)N)[N+](=O)[O-]