Geometry & MOs

Info

ID:	62762
PubChem CID:	26736656
Reduced:	N3O5C22H28 (1)
Stoich.:	A3B5C22D28 (1)
Weight, g/mol:	413.195071
ΔH_f, kcal/mol:	-90.19
Dipole, Da:	7.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.792206
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2CC[NH+](CC2)CC3=CC=CC=C3)OC

DOS

IR

Vibrations