Geometry & MOs

Info

ID:

229004

PubChem CID:

87566758

Reduced:

FSN4O5C28H35 (1)

Stoich.:

ABC4D5E28F35 (1)

Weight, g/mol:

521.191519

ΔHf, kcal/mol:

-159.62

Dipole, Da:

0.52

IP(EA), eV:

 -8.96(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[3-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetate;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)CCCN1N=C(C(=N1)C(=O)OCC)/C=C\2/CN(CCC2S)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations