Geometry & MOs

Info

ID:

228552

PubChem CID:

87565271

Reduced:

SCl2N4O4H16C19 (1)

Stoich.:

AB2C4D4E16F19 (1)

Weight, g/mol:

678.276651

ΔHf, kcal/mol:

-57.52

Dipole, Da:

8.18

IP(EA), eV:

 -9.4(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-[(3S,4R)-1-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-methyl-phenylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=NN2C=C(C(=N2)C(=O)O)C3=C(C=C(C=C3)Cl)Cl)CS(=O)(=O)N

DOS

IR

Vibrations