Geometry & MOs

Info

ID:	167551
PubChem CID:	74845170
Reduced:	FSN2O3C21H24 (1)
Stoich.:	ABC2D3E21F24 (1)
Weight, g/mol:	428.140593
ΔH_f, kcal/mol:	-110.76
Dipole, Da:	3.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.949402
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CC4=CC=CC=C4F)C

DOS

IR

Vibrations