Geometry & MOs

Info

ID:	195824
PubChem CID:	78736287
Reduced:	SN3O6H12C14 (1)
Stoich.:	AB3C6D12E14 (1)
Weight, g/mol:	351.052506
ΔH_f, kcal/mol:	-24.97
Dipole, Da:	8.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.830713
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=NN=C(O1)SC(=CC2=CC(=C(C=C2)OC)[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations