Molecule

ID:22465

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)11-7-5-10(6-8-11)14-9-3-2-4-12(14)13(15)16/h5-8,12H,2-4,9H2,1H3,(H,15,16)
InChIKey
OBTSLJYELSILNL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
N1(CCCCC1C(=O)O)c1ccc(cc1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
3.515417
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.51495177
LogD (pH = 7.4)
-1.9088222
Log P
1.4619039
Molar Refractivity
72.4621
Polarizability
28.331758
Polar Surface Area
74.68
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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