Geometry & MOs

Info

ID:	195540
PubChem CID:	78697224
Reduced:	SN3O4C16H18 (1)
Stoich.:	AB3C4D16E18 (1)
Weight, g/mol:	349.109627
ΔH_f, kcal/mol:	-61.2
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.838484
Charge, e:	0

Chem-info

IUPAC name:

3-(3-ethoxy-4-methoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=NC(=NN1)SC(=CC2=CC(=C(C=C2)OC)OCC)C(=O)[O-]

DOS

IR

Vibrations