Molecule

ID:22012

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)12-4-2-11(3-5-12)14-8-6-10(7-9-14)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKey
RFVMEHYPELUSJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1)N1CCC(CC1)C(=O)O)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
4.0026007
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.69250286
LogD (pH = 7.4)
-2.2582865
Log P
0.6158273
Molar Refractivity
72.8721
Polarizability
28.332321
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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