Geometry & MOs

Info

ID:	166748
PubChem CID:	74728410
Reduced:	Cl2O3N5C18H22 (1)
Stoich.:	A2B3C5D18E22 (1)
Weight, g/mol:	444.185408
ΔH_f, kcal/mol:	-87.53
Dipole, Da:	2.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.859732
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

CC(CCO)NC1=[N+](C2C(=N1)N(C(=O)N(C2=O)C)C)CC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations