Molecule

ID:5863

General Information
Structure
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
InChIKey
UWPJYQYRSWYIGZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1ccc(c2)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(O)c1cc2cccc(c2cc1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.05
LogD (pH = 5.5)
-0.63
Log P
1.09
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-2.19
Polar Surface Area
80.39
Polarizability
21.54
Molar Refractivity
57.83
LOG S
-2.84
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation