Geometry & MOs

Info

ID:

427143

PubChem CID:

135155705

Reduced:

ON3F4C13H13 (1)

Stoich.:

AB3C4D13E13 (1)

Weight, g/mol:

780.20772

ΔHf, kcal/mol:

-209.08

Dipole, Da:

7.73

IP(EA), eV:

 -9.88(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(C(=O)N=C2N)CCCC(F)(F)F)F

DOS

IR

Vibrations