Geometry & MOs

Info

ID:

229418

PubChem CID:

87567589

Reduced:

ClFSN3O3C25H31 (1)

Stoich.:

ABCD3E3F25G31 (1)

Weight, g/mol:

507.175869

ΔHf, kcal/mol:

-117.07

Dipole, Da:

10.27

IP(EA), eV:

 -8.62(-0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[3-[(Z)-[(4S)-1-[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@H](C3=CC=CC=C3F)C(=O)C4CC4.Cl

DOS

IR

Vibrations