Geometry & MOs

Info

ID:	420938
PubChem CID:	135115067
Reduced:	SN2O4C24H30 (1)
Stoich.:	AB2C4D24E30 (1)
Weight, g/mol:	367.18173
ΔH_f, kcal/mol:	-140.13
Dipole, Da:	5.82
IP(EA), eV:	-10.06(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CS(=O)(=O)C1=CC=C(C=C1)C2(CCCCC2)C(=O)N[C@@H]3COC[C@H]3CC4=CC=NC=C4

DOS

IR

Vibrations