Geometry & MOs

Info

ID:	229049
PubChem CID:	87566843
Reduced:	SO3N5C12H17 (1)
Stoich.:	AB3C5D12E17 (1)
Weight, g/mol:	502.168619
ΔH_f, kcal/mol:	-38.23
Dipole, Da:	5.17
IP(EA), eV:	-9.05(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-carboxypropyl)-5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)SC\1CCNC/C1=C\C2=NN(N=N2)CC(=O)OC

DOS

IR

Vibrations