Geometry & MOs

Info

ID:	134004
PubChem CID:	51624931
Reduced:	N4O4C14H21 (1)
Stoich.:	A4B4C14D21 (1)
Weight, g/mol:	465.224812
ΔH_f, kcal/mol:	-145.35
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756368
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-[[2-(difluoromethylsulfanyl)benzimidazol-1-yl]methyl]piperazin-1-yl]methyl]-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-1-ium-4-one

Drug info:

PubChemData

Smile

CN1C(=O)C[C@H](C1=O)[NH+]2CCN(CC2)[C@@H]3CC(=O)N(C3=O)C

DOS

IR

Vibrations