Geometry & MOs

Info

ID:	302086
PubChem CID:	124349467
Reduced:	SN2O6C22H26 (1)
Stoich.:	AB2C6D22E26 (1)
Weight, g/mol:	414.161329
ΔH_f, kcal/mol:	-179.56
Dipole, Da:	3.36
IP(EA), eV:	-8.5(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN2CC(=O)N([C@H]3[C@H]2CS(=O)(=O)C3)C4=CC(=CC=C4)OC)OC

DOS

IR

Vibrations