Geometry & MOs

Info

ID:

229007

PubChem CID:

87566763

Reduced:

ClFSN2O3C22H24 (1)

Stoich.:

ABCD2E3F22G24 (1)

Weight, g/mol:

596.223547

ΔHf, kcal/mol:

-85.83

Dipole, Da:

5.13

IP(EA), eV:

 -9.09(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-1-carboxylate;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C\C2=NOC=C2)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations