Molecule

ID:35041

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₅S₂
Molecular Mass
339.38672
Exact Mass
339.02351452
Charge
0
InChI
InChI=1S/C14H13NO5S2/c16-12(7-9-22(19,20)13-2-1-8-21-13)15-11-5-3-10(4-6-11)14(17)18/h1-6,8H,7,9H2,(H,15,16)(H,17,18)
InChIKey
XEIISVMKTICAOW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C(=O)O)CCS(=O)(=O)c1cccs1
Isomeric Smiles
S(=O)(=O)(c1sccc1)CCC(=O)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.160396
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.36282632
LogD (pH = 7.4)
-1.3409462
Log P
1.7190623
Molar Refractivity
82.5618
Polarizability
31.925846
Polar Surface Area
100.54
Rotatable Bonds
6
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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