Geometry & MOs

Info

ID:	178677
PubChem CID:	76366897
Reduced:	NOC9H9 (3)
Stoich.:	ABC9D9 (3)
Weight, g/mol:	445.168081
ΔH_f, kcal/mol:	-27.34
Dipole, Da:	4.2
IP(EA), eV:	-8.97(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[6-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pyridin-3-yl]-6-ethyl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC=CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)N

DOS

IR

Vibrations