Geometry & MOs

Info

ID:	39753
PubChem CID:	8142156
Reduced:	O3N4C23H26 (1)
Stoich.:	A3B4C23D26 (1)
Weight, g/mol:	377.197751
ΔH_f, kcal/mol:	-49.42
Dipole, Da:	2.05
IP(EA), eV:	-8.72(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(3-cyanobenzoyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)CN2CCN(CC2)C(=O)COC3=CC=CC=C3C#N)C

DOS

IR

Vibrations