Geometry & MOs

Info

ID:	180308
PubChem CID:	76613073
Reduced:	BrO3N8C22H31 (1)
Stoich.:	AB3C8D22E31 (1)
Weight, g/mol:	429.183461
ΔH_f, kcal/mol:	-96.14
Dipole, Da:	2.9
IP(EA), eV:	-8.57(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-[3-(4-methylsulfonylphenyl)piperazin-1-yl]-6-pyridin-4-yl-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC(C(C(=O)NCCCNC1=NC(=NC=C1Br)NC2=CC(=CC=C2)NC(=O)N3CCCC3)N)O

DOS

IR

Vibrations