Geometry & MOs

Info

ID:	165543
PubChem CID:	74563277
Reduced:	ClO3N5C21H25 (1)
Stoich.:	AB3C5D21E25 (1)
Weight, g/mol:	386.174763
ΔH_f, kcal/mol:	39.58
Dipole, Da:	8.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757941
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[(2-chlorophenyl)methyl]piperazin-1-ium-1-yl]-N-(1-pyridin-3-ylethylideneamino)acetamide

Drug info:

PubChemData

Smile

CC(=NNC(=O)C[NH+]1CCN(CC1)CC2=CC=CC=C2Cl)C3=CC(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations