Geometry & MOs

Info

ID:	195128
PubChem CID:	78639905
Reduced:	ON5C22H30 (1)
Stoich.:	AB5C22D30 (1)
Weight, g/mol:	379.237211
ΔH_f, kcal/mol:	34.59
Dipole, Da:	4.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759844
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C(=O)C(=C1NC2CCCCC2N1)C#N)[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations