Geometry & MOs

Info

ID:	145146
PubChem CID:	53470290
Reduced:	ClSN4O6C20H28 (1)
Stoich.:	ABC4D6E20F28 (1)
Weight, g/mol:	457.8676
ΔH_f, kcal/mol:	-249.68
Dipole, Da:	7.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763992
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide

Drug info:

PubChemData

Smile

C1CCC(C1)(CN2CCC(CC2)N3C4=C(C=C(C=C4)Cl)NC3=O)N.C(C(=O)O)S(=O)(=O)[O-]

DOS

IR

Vibrations