Geometry & MOs

Info

ID:

412431

PubChem CID:

135085326

Reduced:

FeN2O2H50C60 (1)

Stoich.:

AB2C2D50E60 (1)

Weight, g/mol:

679.284787

ΔHf, kcal/mol:

108.02

Dipole, Da:

2.17

IP(EA), eV:

 -7.22(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

[(3R,5S)-5-[[(2S)-1-hydroxy-3-methyl-1,1-diphenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl] 5-(3-methyl-2H-imidazol-1-yl)pentanoate;hexafluorophosphate

Drug info:

PubChemData

Smile

C1CC[C@@H]([C@H](C1)NCC2=CC3=CC=CC=C3C(=C2O)C4=C(C=CC5=CC=CC=C54)C6=CC=CC=C6)NCC7=CC8=CC=CC=C8C(=C7O)C9=C(C=CC1=CC=CC=C19)C1=CC=CC=C1.[Fe]

DOS

IR

Vibrations