Geometry & MOs

Info

ID:

435820

PubChem CID:

135192502

Reduced:

ClF3O3N9C30H31 (1)

Stoich.:

AB3C3D9E30F31 (1)

Weight, g/mol:

667.203398

ΔHf, kcal/mol:

-142.56

Dipole, Da:

4.03

IP(EA), eV:

 -8.72(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,14S)-14-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-3-(2-hydroxyethyl)-9-methyl-3,4,7,16-tetrazatricyclo[13.3.1.02,6]nonadeca-1(19),2(6),4,15,17-pentaen-8-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N(/C=C(/C(F)(F)F)\N)N

DOS

IR

Vibrations