Geometry & MOs

Info

ID:

229417

PubChem CID:

87567587

Reduced:

FSN3O3C25H30 (1)

Stoich.:

ABC3D3E25F30 (1)

Weight, g/mol:

507.175869

ΔHf, kcal/mol:

-85.29

Dipole, Da:

3.73

IP(EA), eV:

 -8.7(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[3-[(Z)-[(4S)-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;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

DOS

IR

Vibrations