Molecule

ID:22517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-18(16,17)11-5-4-9(12(14)15)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
SPQRLYMDRXWCPI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(c(c1)N1CCCC1)S(=O)(=O)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)S(=O)(=O)C)N1CCCC1)O
Calculated Properties
JChem
Acid pKa
4.2291336
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.30618918
LogD (pH = 7.4)
-2.0284553
Log P
0.9849786
Molar Refractivity
69.2874
Polarizability
26.478151
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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