Geometry & MOs

Info

ID:

325842

PubChem CID:

126685259

Reduced:

ClN3O5C26H36 (1)

Stoich.:

AB3C5D26E36 (1)

Weight, g/mol:

686.231667

ΔHf, kcal/mol:

-226.53

Dipole, Da:

3.8

IP(EA), eV:

 -9.52(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-(6-ethynyl-1,1-dioxo-1,2,5-thiadiazonan-3-yl)ethyl]-3-fluorophenyl]-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanamide

Drug info:

PubChemData

Smile

CC1(CC1)OC(=O)N2CCC(CC2)C(C3=CC=C(C=C3)Cl)C(C(=O)NC4CCCC4)NC(=O)OC

DOS

IR

Vibrations