Geometry & MOs

Info

ID:	175035
PubChem CID:	75848452
Reduced:	ClNO4C17H20 (1)
Stoich.:	ABC4D17E20 (1)
Weight, g/mol:	377.210814
ΔH_f, kcal/mol:	-120.18
Dipole, Da:	3.93
IP(EA), eV:	-9.22(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[5-(2-chlorophenyl)pyrazolidin-3-yl]-(4-cyclohexylpiperazin-4-ium-1-yl)methanone

Drug info:

PubChemData

Smile

CCCCOC(=O)C(=CC1=CC(=C(C(=C1)Cl)OCC)OC)C#N

DOS

IR

Vibrations