Geometry & MOs

Info

ID:	120972
PubChem CID:	50751959
Reduced:	SN2O3C21H30 (1)
Stoich.:	AB2C3D21E30 (1)
Weight, g/mol:	404.096141
ΔH_f, kcal/mol:	-125.36
Dipole, Da:	5.22
IP(EA), eV:	-8.94(0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N(CC2=O)C4CCCCCC4)C

DOS

IR

Vibrations