Geometry & MOs

Info

ID:	319789
PubChem CID:	126657306
Reduced:	SO3C12H24 (1)
Stoich.:	AB3C12D24 (1)
Weight, g/mol:	531.307262
ΔH_f, kcal/mol:	-176.35
Dipole, Da:	4.7
IP(EA), eV:	-10.85(0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]cyclooctyl]cyclononane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCC[C@@H]1CS(=O)(=O)C[C@@H]1O

DOS

IR

Vibrations