Geometry & MOs

Info

ID:

229044

PubChem CID:

87566836

Reduced:

FSN4O5C24H27 (1)

Stoich.:

ABC4D5E24F27 (1)

Weight, g/mol:

507.175869

ΔHf, kcal/mol:

-145.13

Dipole, Da:

7.87

IP(EA), eV:

 -9.07(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-[3-[(Z)-[(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\1(CCN(C/C1=C\C2=CN=NN2CC(=O)OC)C(C3=CC=CC=C3F)C(=O)C4CC4)O

DOS

IR

Vibrations