Geometry & MOs

Info

ID:	195127
PubChem CID:	78639504
Reduced:	SN3O4C21H21 (1)
Stoich.:	AB3C4D21E21 (1)
Weight, g/mol:	380.245036
ΔH_f, kcal/mol:	-94.14
Dipole, Da:	7.43
IP(EA), eV:	-9.27(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene)-3-oxo-4-(4-phenylpiperazin-1-ium-1-yl)pentanenitrile

Drug info:

PubChemData

Smile

CC(C(=O)N(C)C)OC(=O)C1=CC=CC=C1SCC(=O)NC2=CC=CC(=C2)C#N

DOS

IR

Vibrations