Geometry & MOs

Info

ID:	141962
PubChem CID:	52959312
Reduced:	FSN3O4H20C21 (1)
Stoich.:	ABC3D4E20F21 (1)
Weight, g/mol:	339.04444
ΔH_f, kcal/mol:	-102.16
Dipole, Da:	4.97
IP(EA), eV:	-8.76(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-(5-chloro-2-ethoxyphenyl)-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]prop-2-enoate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C(/C(=O)[O-])\SC2=NN=C([NH2+]2)C)OCC3=CC=C(C=C3)F

DOS

IR

Vibrations