Geometry & MOs

Info

ID:	55612
PubChem CID:	17395664
Reduced:	O2N3C22H27 (1)
Stoich.:	A2B3C22D27 (1)
Weight, g/mol:	320.163711
ΔH_f, kcal/mol:	-40.51
Dipole, Da:	3.18
IP(EA), eV:	-7.96(0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzonitrile

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)N2CCOCC2)N3CCC4=CC=CC=C4C3

DOS

IR

Vibrations