Geometry & MOs

Info

ID:	302094
PubChem CID:	124349494
Reduced:	ClSN2O6C23H27 (1)
Stoich.:	ABC2D6E23F27 (1)
Weight, g/mol:	400.122356
ΔH_f, kcal/mol:	-191.53
Dipole, Da:	7.94
IP(EA), eV:	-8.49(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN2CC(=O)N([C@@H]3[C@H]2CS(=O)(=O)C3)C4=CC(=C(C=C4)OC)Cl)OC

DOS

IR

Vibrations