Geometry & MOs

Info

ID:	177478
PubChem CID:	76191690
Reduced:	SN6O6C25H36 (1)
Stoich.:	AB6C6D25E36 (1)
Weight, g/mol:	434.151158
ΔH_f, kcal/mol:	-197.44
Dipole, Da:	5.88
IP(EA), eV:	-8.83(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(1-hydroxypropan-2-yloxy)-5-(3-methyl-4-methylsulfonylphenoxy)phenyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CCCC1=NC(=C2N1NC(N(C2=O)CC(=O)O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C

DOS

IR

Vibrations