Geometry & MOs

Info

ID:

229042

PubChem CID:

87566833

Reduced:

ClFSN3O3C25H31 (1)

Stoich.:

ABCD3E3F25G31 (1)

Weight, g/mol:

538.145297

ΔHf, kcal/mol:

-115.42

Dipole, Da:

4.28

IP(EA), eV:

 -8.66(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]methyl]triazol-1-yl]acetate;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)CCN1C=CC(=N1)/C=C/2\CN(CC[C@H]2S)C(C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations