Molecule
ID:121022
General Information
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-7-13-10(11(17-7)12(14)15)8-3-5-9(16-2)6-4-8/h3-6H,1-2H3,(H,14,15)
InChIKey
BQLIKXZEPKDJHD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc(sc1C(=O)O)C
Isomeric Smiles
c1(c(nc(s1)C)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2384503
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.17518874
LogD (pH = 7.4)
-1.0187411
Log P
2.42053
Molar Refractivity
63.9748
Polarizability
25.68551
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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