Geometry & MOs

Info

ID:	302128
PubChem CID:	124349643
Reduced:	SN2O3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	416.156992
ΔH_f, kcal/mol:	-89.09
Dipole, Da:	2.75
IP(EA), eV:	-9.19(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2[C@H]3CS(=O)(=O)C[C@@H]3N(CC2=O)CCC4=CC=CC=C4)C

DOS

IR

Vibrations