Molecule

ID:44311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)
InChIKey
QRFCJPBEPZZXEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.7444477
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22128499
LogD (pH = 7.4)
-1.7524385
Log P
1.5345777
Molar Refractivity
67.4075
Polarizability
26.471764
Polar Surface Area
74.68
Rotatable Bonds
2
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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