Molecule
ID:123886
General Information
Molecular Formula
C₁₁H₈FNO₃S
Molecular Mass
253.2495232
Exact Mass
253.02089234
Charge
0
InChI
InChI=1S/C11H8FNO3S/c1-6-9(10(14)15)17-11(13-6)16-8-4-2-7(12)3-5-8/h2-5H,1H3,(H,14,15)
InChIKey
FUDYUDBCYRYGCD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Oc1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)Oc1ccc(F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0638554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.47661522
LogD (pH = 7.4)
-0.5858347
Log P
2.8806703
Molar Refractivity
58.8287
Polarizability
22.40145
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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