Geometry & MOs

Info

ID:	419000
PubChem CID:	135107294
Reduced:	ClO3N4C17H21 (1)
Stoich.:	AB3C4D17E21 (1)
Weight, g/mol:	339.150429
ΔH_f, kcal/mol:	-43.33
Dipole, Da:	3.95
IP(EA), eV:	-9.16(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCNC1=NOC(=C1C(=O)N2CCNCC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations