Geometry & MOs

Info

ID:

228940

PubChem CID:

87566306

Reduced:

O2N3F6H23C25 (1)

Stoich.:

A2B3C6D23E25 (1)

Weight, g/mol:

521.155134

ΔHf, kcal/mol:

-333.53

Dipole, Da:

5.7

IP(EA), eV:

 -9.45(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[3-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride

Drug info:

PubChemData

Smile

CNC(=O)C(C1=CC=CC=C1)N[C@@H](CCC2=CN=C(C=C2)C(F)(F)F)C3=CC(=CC=C3)OC(F)(F)F

DOS

IR

Vibrations