Geometry & MOs

Info

ID:	85758
PubChem CID:	49878810
Reduced:	FSN3O3C19H22 (1)
Stoich.:	ABC3D3E19F22 (1)
Weight, g/mol:	408.114378
ΔH_f, kcal/mol:	-125.88
Dipole, Da:	1.54
IP(EA), eV:	-9.26(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrazin-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)CN2CCN(S2(=O)=O)CC3=CC=C(C=C3)F

DOS

IR

Vibrations