Geometry & MOs

Info

ID:

229003

PubChem CID:

87566756

Reduced:

FSO3N4C22H25 (1)

Stoich.:

ABC3D4E22F25 (1)

Weight, g/mol:

558.23122

ΔHf, kcal/mol:

-54.28

Dipole, Da:

6.13

IP(EA), eV:

 -9.18(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)CN1C(=NC=N1)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations