Molecule

ID:130956

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄S
Molecular Mass
239.24776
Exact Mass
239.02522877
Charge
0
InChI
InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15)
InChIKey
KYARBIJYVGJZLB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
Isomeric Smiles
c1cc2c(cc1N)cc(cc2O)S(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.37
LogD (pH = 5.5)
-0.86
Log P
0.79
Rotatable Bonds
1
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
-2.04
Polar Surface Area
100.62
Polarizability
22.57
Molar Refractivity
59.81
LOG S
-2.43
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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