Molecule

ID:16697

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃S
Molecular Mass
249.28564
Exact Mass
249.04596422
Charge
0
InChI
InChI=1S/C12H11NO3S/c1-8-13-11(7-17-8)9-2-4-10(5-3-9)16-6-12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
WSMWPHJTLBRXHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)c1csc(n1)C
Isomeric Smiles
c1(c2nc(sc2)C)ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
4.031106
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5796219
LogD (pH = 7.4)
-1.0611562
Log P
1.9138495
Molar Refractivity
63.0191
Polarizability
25.683516
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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