Geometry & MOs

Info

ID:	34087
PubChem CID:	7889759
Reduced:	SO3C22H28 (1)
Stoich.:	AB3C22D28 (1)
Weight, g/mol:	403.145344
ΔH_f, kcal/mol:	-139.45
Dipole, Da:	2.71
IP(EA), eV:	-8.75(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)SCC(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3

DOS

IR

Vibrations