Geometry & MOs

Info

ID:	175171
PubChem CID:	75863954
Reduced:	ON4C22H33 (1)
Stoich.:	AB4C22D33 (1)
Weight, g/mol:	468.105661
ΔH_f, kcal/mol:	15.04
Dipole, Da:	1.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767090
Charge, e:	0

Chem-info

IUPAC name:

5-[4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-1-yl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

Drug info:

PubChemData

Smile

CC(C)C(CNC(=O)CC1=CC=C(C=C1)N2C=CC=N2)[NH+]3CCCCCC3

DOS

IR

Vibrations