Geometry & MOs

Info

ID:

229254

PubChem CID:

87567274

Reduced:

ClFSN3O3C25H31 (1)

Stoich.:

ABCD3E3F25G31 (1)

Weight, g/mol:

471.199191

ΔHf, kcal/mol:

-122.71

Dipole, Da:

1.78

IP(EA), eV:

 -9.02(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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