Geometry & MOs

Info

ID:	167547
PubChem CID:	74845049
Reduced:	NS2O5C20H26 (1)
Stoich.:	AB2C5D20E26 (1)
Weight, g/mol:	398.166414
ΔH_f, kcal/mol:	-147.81
Dipole, Da:	7.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798630
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)C2CS(=O)(=O)CC2[NH2+]CC3=CC=CC=C3OC

DOS

IR

Vibrations