Geometry & MOs

Info

ID:	169732
PubChem CID:	75142410
Reduced:	ClO3N6C27H35 (1)
Stoich.:	AB3C6D27E35 (1)
Weight, g/mol:	544.236495
ΔH_f, kcal/mol:	-68.93
Dipole, Da:	8.34
IP(EA), eV:	-8.34(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3CC(=O)NC(N3)N4CCN(CC4)C(=O)C5=CC=CC=C5

DOS

IR

Vibrations