Geometry & MOs

Info

ID:	228727
PubChem CID:	87565624
Reduced:	ClFO2S2N6H12C20 (1)
Stoich.:	ABC2D2E6F12G20 (1)
Weight, g/mol:	458.17879
ΔH_f, kcal/mol:	57.89
Dipole, Da:	6.3
IP(EA), eV:	-8.92(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-2-yl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)F)OC2=NN3C(=NN=C3SC4=CC5=C(C=C4)N=C(S5)NC(=O)CCl)C=C2

DOS

IR

Vibrations