Geometry & MOs

Info

ID:

435790

PubChem CID:

135192427

Reduced:

Cl2O2F3N9H26C28 (1)

Stoich.:

A2B2C3D9E26F28 (1)

Weight, g/mol:

589.150826

ΔHf, kcal/mol:

-89.23

Dipole, Da:

2.73

IP(EA), eV:

 -8.42(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9R,14S)-14-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-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=NN3C(F)F)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5F)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations