Molecule
ID:113482
General Information
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c1-3-15-12(14)10-8(6-17-11(10)13)9-5-4-7(2)16-9/h4-6H,3,13H2,1-2H3
InChIKey
BGFHMNNBBDLFDU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)scc1c1ccc(o1)C
Isomeric Smiles
c1(c(c2oc(cc2)C)csc1N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
17.367792
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.008076
LogD (pH = 7.4)
3.008076
Log P
3.008076
Molar Refractivity
66.4748
Polarizability
25.995531
Polar Surface Area
65.46
Rotatable Bonds
4
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
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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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