ISDA: 7B83

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PK8

IUPAC Name: 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene

Formal Charge: 1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc[nH+]cc1

InChI: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H/p+1

InChI Key: JUJWROOIHBZHMG-UHFFFAOYSA-O

Physiochemical Descriptor:

Formula: C5 H4 N O S Zn

Molecular weight: 191.565

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C5H5NOS.Zn/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+2/p-1
InChIKey	InChI	1.03	PURMLSMXFJKREH-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	O1[Zn]Sc2cccc[n+]12
SMILES	CACTVS	3.385	O1[Zn]Sc2cccc[n+]12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)S[Zn]O2
SMILES	OpenEye OEToolkits	2.0.7	c1cc[n+]2c(c1)S[Zn]O2