Geometry & MOs

Info

ID:

227556

PubChem CID:

87561982

Reduced:

N3O4F8H15C21 (1)

Stoich.:

A3B4C8D15E21 (1)

Weight, g/mol:

544.090613

ΔHf, kcal/mol:

-427.9

Dipole, Da:

4.33

IP(EA), eV:

 -10.07(-2.37)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[(3R)-3-methylpyrrolidin-3-yl]azanium

Drug info:

PubChemData

Smile

CCC1=C(C(=CC(=C1)C(C(C(F)(F)F)(F)F)(C(F)(F)F)O)C)NC(=O)C2=CC(=C(C=C2)C#N)[N+](=O)[O-]

DOS

IR

Vibrations