Geometry & MOs

Info

ID:	302122
PubChem CID:	124349612
Reduced:	SN2O3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	402.141342
ΔH_f, kcal/mol:	-84.91
Dipole, Da:	5.43
IP(EA), eV:	-9.29(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N(CC2=O)CCCC4=CC=CC=C4

DOS

IR

Vibrations