Geometry & MOs

Info

ID:	191981
PubChem CID:	78208877
Reduced:	SO3N5C9H10 (1)
Stoich.:	AB3C5D9E10 (1)
Weight, g/mol:	271.114319
ΔH_f, kcal/mol:	-52.65
Dipole, Da:	3.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816317
Charge, e:	0

Chem-info

IUPAC name:

4-pyridin-3-yl-2-sulfanylidene-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoline-3-carbonitrile

Drug info:

PubChemData

Smile

CN1C(=O)C2=NC(=NC2=[N+](C1=O)C)SCC(=O)N

DOS

IR

Vibrations