Molecule

ID:60345

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄S
Molecular Mass
267.30092
Exact Mass
267.0565289
Charge
0
InChI
InChI=1S/C12H13NO4S/c1-17-12(16)8-4-2-7(3-5-8)10-13-9(6-18-10)11(14)15/h2-5,9-10,13H,6H2,1H3,(H,14,15)
InChIKey
ASAYCBZOZLTZEN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(NC(CS1)C(=O)O)c1ccc(cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
2.3234024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.6320237
LogD (pH = 7.4)
-1.3448067
Log P
-0.60371184
Molar Refractivity
67.2967
Polarizability
26.534966
Polar Surface Area
75.63
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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