Molecule

ID:10843

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅S
Molecular Mass
281.28444
Exact Mass
281.03579346
Charge
0
InChI
InChI=1S/C12H11NO5S/c14-12(15)9-3-5-11(6-4-9)19(16,17)13-8-10-2-1-7-18-10/h1-7,13H,8H2,(H,14,15)
InChIKey
CJLFFVZIOLBAGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccco1
Isomeric Smiles
S(=O)(=O)(NCc1occc1)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.5379343
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.70992476
LogD (pH = 7.4)
-2.118852
Log P
1.2452554
Molar Refractivity
67.3723
Polarizability
26.346214
Polar Surface Area
96.61
Rotatable Bonds
4
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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