Geometry & MOs

Info

ID:	167838
PubChem CID:	74885122
Reduced:	BrClSN2O2C14H18 (1)
Stoich.:	ABCD2E2F14G18 (1)
Weight, g/mol:	372.05071
ΔH_f, kcal/mol:	-67.57
Dipole, Da:	5.16
IP(EA), eV:	-9.49(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC2CN(CC2CC1N)S(=O)(=O)C3=C(C=C(C=C3)Br)Cl

DOS

IR

Vibrations