Geometry & MOs

Info

ID:

435773

PubChem CID:

135192375

Reduced:

ClF3O3N11H31C32 (1)

Stoich.:

AB3C3D11E31F32 (1)

Weight, g/mol:

738.220525

ΔHf, kcal/mol:

-97.66

Dipole, Da:

9.89

IP(EA), eV:

 -8.45(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-[4-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-4-(5-fluoro-2-methoxypyridin-4-yl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2,5,14,16-pentaen-8-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=NN(C=C3NC1=O)/C(=C/C(=O)N)/C=N)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations