Geometry & MOs

Info

ID:	169735
PubChem CID:	75142413
Reduced:	ClSO3N6C25H33 (1)
Stoich.:	ABC3D6E25F33 (1)
Weight, g/mol:	540.238244
ΔH_f, kcal/mol:	-60.78
Dipole, Da:	4.48
IP(EA), eV:	-8.35(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-6-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-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=CS5

DOS

IR

Vibrations