Geometry & MOs

Info

ID:	39744
PubChem CID:	8142121
Reduced:	N3O3C23H30 (1)
Stoich.:	A3B3C23D30 (1)
Weight, g/mol:	376.189926
ΔH_f, kcal/mol:	-74.75
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759799
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C[NH+]2CCN(CC2)C(=O)CC3=CC=C(C=C3)OC)C

DOS

IR

Vibrations