Molecule
ID:26306
General Information
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-14-11(13)9-7-5-3-2-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
InChIKey
BDPLKEMLVDUYRR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc2c1CCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.625126
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.773497
LogD (pH = 7.4)
3.773497
Log P
3.773497
Molar Refractivity
61.0707
Polarizability
22.89977
Polar Surface Area
52.32
Rotatable Bonds
2
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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