Geometry & MOs

Info

ID:	227754
PubChem CID:	87562396
Reduced:	S2F3N6O6H17C20 (1)
Stoich.:	A2B3C6D6E17F20 (1)
Weight, g/mol:	490.078583
ΔH_f, kcal/mol:	-240.71
Dipole, Da:	8.51
IP(EA), eV:	-8.92(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[3-(2,1,3-benzothiadiazol-5-yl)-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-3-cyclopropylpropanoic acid

Drug info:

PubChemData

Smile

C1CN(CCC12C=C(C3=CC=CC=C3O2)OS(=O)(=O)C(F)(F)F)C4=NC=C(S4)C5=NN(N=N5)CC(=O)O

DOS

IR

Vibrations