Geometry & MOs

Info

ID:	138002
PubChem CID:	52298157
Reduced:	BrSN2O4C18H24 (1)
Stoich.:	ABC2D4E18F24 (1)
Weight, g/mol:	331.178358
ΔH_f, kcal/mol:	-102.58
Dipole, Da:	6.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.124733
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)NS(=O)(=O)C)[NH2+]CC2=CC(=C(C=C2Br)OC)OC

DOS

IR

Vibrations