Geometry & MOs

Info

ID:	167549
PubChem CID:	74845152
Reduced:	SN2O5C22H27 (1)
Stoich.:	AB2C5D22E27 (1)
Weight, g/mol:	374.130028
ΔH_f, kcal/mol:	-126.15
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756552
Charge, e:	0

Chem-info

IUPAC name:

4-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-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)N2C3CS(=O)(=O)CC3[NH+](CC2=O)CCOC4=CC=C(C=C4)OC

DOS

IR

Vibrations