Geometry & MOs

Info

ID:

59098

PubChem CID:

24770920

Reduced:

FSO2N3C16H20 (1)

Stoich.:

ABC2D3E16F20 (1)

Weight, g/mol:

561.249078

ΔHf, kcal/mol:

-75.48

Dipole, Da:

5.72

IP(EA), eV:

 -8.88(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

Drug info:

PubChemData

Smile

C[C@H]1CNCCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F

DOS

IR

Vibrations