Geometry & MOs

Info

ID:

228984

PubChem CID:

87566663

Reduced:

FSN2O2C27H27 (1)

Stoich.:

ABC2D2E27F27 (1)

Weight, g/mol:

535.207169

ΔHf, kcal/mol:

-38.14

Dipole, Da:

3.26

IP(EA), eV:

 -8.21(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-[3-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]pentanoate;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)SC\1CCN(C/C1=C/C2=CNC3=CC=CC=C32)C(C4=CC=CC=C4F)C(=O)C5CC5

DOS

IR

Vibrations