Geometry & MOs

Info

ID:

435748

PubChem CID:

135192326

Reduced:

ClO2F5N9H27C29 (1)

Stoich.:

AB2C5D9E27F29 (1)

Weight, g/mol:

619.207421

ΔHf, kcal/mol:

-196.72

Dipole, Da:

8.26

IP(EA), eV:

 -8.47(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10R,14S)-14-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4H-pyrimidin-3-yl]-4,10-dimethyl-3,8-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations