Geometry & MOs

Info

ID:

83795

PubChem CID:

49861439

Reduced:

S2N3O6C31H57 (1)

Stoich.:

A2B3C6D31E57 (1)

Weight, g/mol:

687.286408

ΔHf, kcal/mol:

-314.74

Dipole, Da:

3.64

IP(EA), eV:

 -8.88(0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[3-[2-cyclopropylsulfonyl-2-fluoro-2-(4-methylsulfonylcyclohexyl)ethyl]cyclohexyl]-6-(2-methylsulfonylpropan-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;hydrochloride

Drug info:

PubChemData

Smile

COC1CCC(C(C1)OC)S(=O)(=O)N2C(CCC3C2CCCC3)CCS(=O)(=O)N4CCC(CC4)NCC5CCCCC5

DOS

IR

Vibrations