Geometry & MOs

Info

ID:	167837
PubChem CID:	74884639
Reduced:	ClSN2O3C12H17 (1)
Stoich.:	ABC2D3E12F17 (1)
Weight, g/mol:	391.99609
ΔH_f, kcal/mol:	-111.22
Dipole, Da:	4.31
IP(EA), eV:	-9.22(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-bromo-2-chlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)S(=O)(=O)NC2CNCC2OC

DOS

IR

Vibrations