Molecule

ID:28404

General Information
Structure
Molecular Formula
C₁₄H₁₃NO₄S
Molecular Mass
291.32232
Exact Mass
291.0565289
Charge
0
InChI
InChI=1S/C14H13NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey
ADALGBTXGIISDM-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.033699
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1543398
LogD (pH = 7.4)
-0.56193584
Log P
2.6319153
Molar Refractivity
75.1876
Polarizability
29.30941
Polar Surface Area
83.47
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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