Geometry & MOs

Info

ID:

436910

PubChem CID:

135212864

Reduced:

SN2O3F4C29H30 (1)

Stoich.:

AB2C3D4E29F30 (1)

Weight, g/mol:

594.197555

ΔHf, kcal/mol:

-261.23

Dipole, Da:

9.02

IP(EA), eV:

 -9.11(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8R,9S)-9-[4-(3,4-difluoro-2-methylphenyl)phenyl]-10-(methoxymethyl)-6-[2-(trifluoromethyl)phenyl]sulfonyl-1,6-diazabicyclo[6.2.0]decane

Drug info:

PubChemData

Smile

CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)C([C@H]3CO)C4=CC=C(C=C4)C5=C(C(=CC=C5)F)C(F)(F)F

DOS

IR

Vibrations