Molecule

ID:4828

General Information
Structure
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)
InChIKey
DQNAQOYOSRJXFZ-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc2c1cccc2S(=O)(=O)O
Isomeric Smiles
c1ccc2c(c1S(=O)(=O)O)cccc2N
Calculated Properties
JChem
Acid pKa
-1.9353927
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.60924953
LogD (pH = 7.4)
-1.0516539
Log P
1.0918306
Molar Refractivity
57.8311
Polarizability
23.542414
Polar Surface Area
80.39
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.92
LOG S
-2.29
Solubility (Water)
1.14e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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