Geometry & MOs

Info

ID:

230328

PubChem CID:

87570663

Reduced:

O7C10H14 (1)

Stoich.:

A7B10C14 (1)

Weight, g/mol:

645.203781

ΔHf, kcal/mol:

-264.25

Dipole, Da:

0.87

IP(EA), eV:

 -10.37(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide

Drug info:

PubChemData

Smile

C=CC(COCCOC(=O)OC=C)OC(=O)O

DOS

IR

Vibrations