Geometry & MOs

Info

ID:

128307

PubChem CID:

51038551

Reduced:

F4O4N10H29C31 (1)

Stoich.:

A4B4C10D29E31 (1)

Weight, g/mol:

837.41736

ΔHf, kcal/mol:

-84.8

Dipole, Da:

13.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.872636

Charge, e:

 0

Chem-info

IUPAC name:

oxan-4-yl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2R)-1-[(2R)-2-(oxan-4-yloxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CN1C(=C(N=C1C(F)(F)F)[N+](=O)[O-])C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)OCC5=CC=CC=N5)F

DOS

IR

Vibrations