Molecule

ID:30312

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-19-10-5-7-11(8-6-10)20(17,18)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKey
LLIAUQYRUNDBGT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)N1CCCCC1C(=O)O
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCCC1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
2.895416
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1476146
LogD (pH = 7.4)
-2.0765033
Log P
1.4092631
Molar Refractivity
72.4444
Polarizability
29.049658
Polar Surface Area
83.91
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
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Molecule Details
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References
Bioactivity
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