Geometry & MOs

Info

ID:

225865

PubChem CID:

87235827

Reduced:

S2N7O7C23H29 (1)

Stoich.:

A2B7C7D23E29 (1)

Weight, g/mol:

788.225638

ΔHf, kcal/mol:

-244.29

Dipole, Da:

2.03

IP(EA), eV:

 -9.07(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[6-[1-(2,2,2-trifluoroacetyl)oxy-4-[[(3S)-1-[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]pyrrolidin-3-yl]amino]cyclohexyl]pyridin-3-yl]phenyl]methyl 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)CCN1C2=C(C=CC=N2)C(=O)/C(=C/3\NC4=C(C=C(C=C4)NS(=O)(=O)NCCC(=O)N)S(N3)(O)O)/C1=O

DOS

IR

Vibrations