Geometry & MOs

Info

ID:	227936
PubChem CID:	87563091
Reduced:	S2N3O3H9C10 (1)
Stoich.:	A2B3C3D9E10 (1)
Weight, g/mol:	492.094233
ΔH_f, kcal/mol:	21.01
Dipole, Da:	2.79
IP(EA), eV:	-9.41(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN=C(N1)SC2=C(C=C(S2)CC=O)[N+](=O)[O-]

DOS

IR

Vibrations