Geometry & MOs

Info

ID:	120970
PubChem CID:	50751957
Reduced:	ClO3N4C24H29 (1)
Stoich.:	AB3C4D24E29 (1)
Weight, g/mol:	458.187543
ΔH_f, kcal/mol:	-87.67
Dipole, Da:	4.24
IP(EA), eV:	-8.53(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,7aR)-1-[2-(2,5-dimethoxyphenyl)ethyl]-4-(3,4-dimethylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

Drug info:

PubChemData

Smile

CCC(CC)C(=O)NCCC1=NC2=C(N1C)C=CC(=C2)NC(=O)COC3=CC=C(C=C3)Cl

DOS

IR

Vibrations