Geometry & MOs

Info

ID:	392876
PubChem CID:	135018284
Reduced:	NSO3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	459.186815
ΔH_f, kcal/mol:	-31.65
Dipole, Da:	5.48
IP(EA), eV:	-8.78(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,9aR)-4-ethyl-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,9,9a-tetrahydrobenzo[f]isoindole

Drug info:

PubChemData

Smile

CCC#CCN(C(C=C)C1=CC=C(C=C1)OC)S(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations