Geometry & MOs

Info

ID:	69082
PubChem CID:	46517903
Reduced:	F2N4O5H14C17 (1)
Stoich.:	A2B4C5D14E17 (1)
Weight, g/mol:	412.17467
ΔH_f, kcal/mol:	-156.8
Dipole, Da:	5.67
IP(EA), eV:	-9.18(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC2=C(C(=O)N3C=CC=CC3=N2)[N+](=O)[O-])OC(F)F

DOS

IR

Vibrations