Geometry & MOs

Info

ID:	169730
PubChem CID:	75142408
Reduced:	O2F3N6C29H37 (1)
Stoich.:	A2B3C6D29E37 (1)
Weight, g/mol:	492.261567
ΔH_f, kcal/mol:	-201.84
Dipole, Da:	6.64
IP(EA), eV:	-8.41(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-butanoylpiperazin-1-yl)-6-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CCN(CC2)CC3CC(=O)NC(N3)N4CCN(CC4)C(=O)C5=CC=C(C=C5)C(F)(F)F)C

DOS

IR

Vibrations