Molecule

ID:102419

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H13NO3S.H2O/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16;/h3-8H,1-2H3,(H,14,15,16);1H2
InChIKey
USWNUPFIMWECBM-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc2c1cccc2S(=O)(=O)O)C.O
Isomeric Smiles
O.CN(C)c1cccc2c1cccc2S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-1.850434
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.57638913
LogD (pH = 7.4)
-0.09824749
Log P
1.2067918
Molar Refractivity
67.5593
Polarizability
27.222775
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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