Geometry & MOs

Info

ID:	228963
PubChem CID:	87566446
Reduced:	FS2N3O3C22H24 (1)
Stoich.:	AB2C3D3E22F24 (1)
Weight, g/mol:	443.167891
ΔH_f, kcal/mol:	-48.08
Dipole, Da:	2.71
IP(EA), eV:	-9.24(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(Z)-[(4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid

Drug info:

PubChemData

Smile

COCC(=O)SC\1CCN(C/C1=C\C2=CSN=N2)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations