Geometry & MOs

Info

ID:	140619
PubChem CID:	52730782
Reduced:	O3N5C20H20 (1)
Stoich.:	A3B5C20D20 (1)
Weight, g/mol:	427.177016
ΔH_f, kcal/mol:	-41.23
Dipole, Da:	8.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775318
Charge, e:	1

Chem-info

IUPAC name:

3-[3-(1H-imidazol-3-ium-3-yl)propanoylamino]-N-(2-phenoxyphenyl)benzamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)CC[N+]2=CNC=C2)C(=O)NC3=CC=C(C=C3)C(=O)N

DOS

IR

Vibrations