Geometry & MOs

Info

ID:

128095

PubChem CID:

51030891

Reduced:

PN2O9C46H91 (1)

Stoich.:

AB2C9D46E91 (1)

Weight, g/mol:

374.155432

ΔHf, kcal/mol:

-602.09

Dipole, Da:

13.12

IP(EA), eV:

 -9.66(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-4-fluoro-1-[2-[[(1R,5S)-3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O[C@@H]1[C@@H]([C@@H](CO1)O)O

DOS

IR

Vibrations