Geometry & MOs

Info

ID:

225878

PubChem CID:

87235897

Reduced:

S2N3O3H21C24 (1)

Stoich.:

A2B3C3D21E24 (1)

Weight, g/mol:

795.231452

ΔHf, kcal/mol:

34.48

Dipole, Da:

7.21

IP(EA), eV:

 -8.53(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyrimidin-2-ylphenyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)N(C1=CC2=C(C=C1)NC(=S)S2)C(=O)/C(=C/C3=COC=C(O3)C4=CC=CCC4)/C#N

DOS

IR

Vibrations