Geometry & MOs

Info

ID:

315565

PubChem CID:

126627706

Reduced:

ClF2O3N5H28C32 (1)

Stoich.:

AB2C3D5E28F32 (1)

Weight, g/mol:

592.166445

ΔHf, kcal/mol:

-102.94

Dipole, Da:

4.69

IP(EA), eV:

 -8.89(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S,13S)-13-[4-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-fluoro-3,9-dimethyl-3,7,15-triazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=NN(C=C3NC1=O)C4=CC(=CC=C4)O)N5CCC(=CC5=O)C6=C(C=CC(=C6F)Cl)F

DOS

IR

Vibrations