Molecule

ID:4964

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄S
Molecular Mass
291.32232
Exact Mass
291.0565289
Charge
0
InChI
InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
InChIKey
HXQLTRSIZRSFTR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1
Isomeric Smiles
c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.0289407
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1497282
LogD (pH = 7.4)
-0.5695367
Log P
2.6319153
Molar Refractivity
75.1876
Polarizability
29.308744
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.61
Solubility (Water)
7.21e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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