Geometry & MOs

Info

ID:	228902
PubChem CID:	87566159
Reduced:	FON5H20C21 (1)
Stoich.:	ABC5D20E21 (1)
Weight, g/mol:	479.144569
ΔH_f, kcal/mol:	50.49
Dipole, Da:	1.88
IP(EA), eV:	-7.88(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(E)-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=CC=CC=C5N(C4=O)F

DOS

IR

Vibrations