Molecule

ID:10937

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅S
Molecular Mass
295.31102
Exact Mass
295.05144352
Charge
0
InChI
InChI=1S/C13H13NO5S/c15-13(16)10-14(9-11-5-4-8-19-11)20(17,18)12-6-2-1-3-7-12/h1-8H,9-10H2,(H,15,16)
InChIKey
CJROUZFQNICTKL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccco1
Isomeric Smiles
c1cc(oc1)CN(S(=O)(=O)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4036546
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7947472
LogD (pH = 7.4)
-2.1126573
Log P
1.2893318
Molar Refractivity
71.0974
Polarizability
28.196764
Polar Surface Area
87.82
Rotatable Bonds
5
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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