Molecule

ID:22029

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄S
Molecular Mass
283.34338
Exact Mass
283.08782903
Charge
0
InChI
InChI=1S/C13H17NO4S/c1-19(17,18)12-7-3-2-6-11(12)14-8-4-5-10(9-14)13(15)16/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,15,16)
InChIKey
STPAQNNFSILIJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccccc1S(=O)(=O)C
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)C)N1CC(CCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7531896
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.5971006
LogD (pH = 7.4)
-2.1327717
Log P
1.1506163
Molar Refractivity
72.7181
Polarizability
28.334639
Polar Surface Area
74.68
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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