Geometry & MOs

Info

ID:

313817

PubChem CID:

126618040

Reduced:

ClO4F6N9H26C31 (1)

Stoich.:

AB4C6D9E26F31 (1)

Weight, g/mol:

663.187159

ΔHf, kcal/mol:

-296.02

Dipole, Da:

4.13

IP(EA), eV:

 -9.12(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,13S)-13-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3C)NC1=O)N4C(=O)C=C(C=N4)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)C(F)(F)F.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations