Geometry & MOs

Info

ID:

427147

PubChem CID:

135155723

Reduced:

O3N5F7C28H28 (1)

Stoich.:

A3B5C7D28E28 (1)

Weight, g/mol:

564.209673

ΔHf, kcal/mol:

-439.23

Dipole, Da:

5.44

IP(EA), eV:

 -9.61(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5R)-2-amino-3-[[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-[[(3R)-oxolan-3-yl]methyl]-5-phenylimidazol-4-one

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CN3C(=O)[C@@](N=C3N)(CCCC(F)(F)F)C4=CC=C(C=C4)F)C(F)(F)F

DOS

IR

Vibrations