Molecule

ID:59702

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃S
Molecular Mass
251.30152
Exact Mass
251.06161428
Charge
0
InChI
InChI=1S/C12H13NO3S/c1-7(2)10(12(15)16)13-11(14)8-5-3-4-6-9(8)17-13/h3-7,10H,1-2H3,(H,15,16)/t10-/m0/s1
InChIKey
WWXBUKVYEVDASM-JTQLQIEISA-N
Canonic Smiles
CC([C@H](n1sc2c(c1=O)cccc2)C(=O)O)C
Isomeric Smiles
n1(c(=O)c2c(s1)cccc2)[C@H](C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.4358907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.46263576
LogD (pH = 7.4)
-0.8777092
Log P
2.515851
Molar Refractivity
63.9793
Polarizability
25.22644
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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