Geometry & MOs

Info

ID:

229253

PubChem CID:

87567273

Reduced:

SN3O3C35H37 (1)

Stoich.:

AB3C3D35E37 (1)

Weight, g/mol:

507.175869

ΔHf, kcal/mol:

-13.34

Dipole, Da:

1.77

IP(EA), eV:

 -8.74(-0.48)

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;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C/C2=NN(C=C2)C(=O)OC(C)(C)C)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations