Molecule

ID:14042

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃S
Molecular Mass
239.29082
Exact Mass
239.06161428
Charge
0
InChI
InChI=1S/C11H13NO3S/c1-2-15-11(14)8-6-4-3-5-7(13)9(6)16-10(8)12/h2-5,12H2,1H3
InChIKey
KHNVFGZAADIYSH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc2c1CCCC2=O
Isomeric Smiles
c1(c2c(sc1N)C(=O)CCC2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.730113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.541361
LogD (pH = 7.4)
2.541361
Log P
2.541361
Molar Refractivity
61.8508
Polarizability
23.177626
Polar Surface Area
69.39
Rotatable Bonds
3
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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