Geometry & MOs

Info

ID:	342121
PubChem CID:	127264834
Reduced:	ON4C14H22 (1)
Stoich.:	AB4C14D22 (1)
Weight, g/mol:	357.068033
ΔH_f, kcal/mol:	-25.39
Dipole, Da:	3.07
IP(EA), eV:	-9.34(0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(2-chloro-6-fluorophenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

CCC(CC#N)NC(=O)CC(C)C1=C(NN=C1C)C

DOS

IR

Vibrations