Geometry & MOs

Info

ID:	62759
PubChem CID:	26736643
Reduced:	ClOSN3C23H25 (1)
Stoich.:	ABCD3E23F25 (1)
Weight, g/mol:	413.195071
ΔH_f, kcal/mol:	33.63
Dipole, Da:	18.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.091550
Charge, e:	0

Chem-info

IUPAC name:

N-(1-benzylpiperidin-4-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C2=CC(=CC=C2)Cl)C(=O)NC3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations