Geometry & MOs

Info

ID:

418529

PubChem CID:

135105540

Reduced:

SF3O3N4C12H17 (1)

Stoich.:

AB3C3D4E12F17 (1)

Weight, g/mol:

664.337319

ΔHf, kcal/mol:

-238.49

Dipole, Da:

4.12

IP(EA), eV:

 -9.4(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-2,5,8,11-tetraoxo-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]benzonitrile

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC2=NC=CC(=N2)C(F)(F)F

DOS

IR

Vibrations