Geometry & MOs

Info

ID:	173808
PubChem CID:	75686391
Reduced:	NOC8H10 (3)
Stoich.:	ABC8D10 (3)
Weight, g/mol:	379.213401
ΔH_f, kcal/mol:	-43.13
Dipole, Da:	3.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.216071
Charge, e:	1

Chem-info

IUPAC name:

4-[[2-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]acetyl]amino]benzamide

Drug info:

PubChemData

Smile

CC(C(=O)NCC1=CC2=C(C=C1)OCO2)N3CC[NH+](CC3)CC=CC4=CC=CC=C4

DOS

IR

Vibrations