Molecule

ID:58686

General Information
Structure
Molecular Formula
C₉H₉ClO₅S
Molecular Mass
264.68276
Exact Mass
263.98592207
Charge
0
InChI
InChI=1S/C9H9ClO5S/c1-15-7-3-2-6(5-9(11)12)4-8(7)16(10,13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
FYIDPDFPNMMBIH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)Cl)CC(=O)O
Isomeric Smiles
c1c(c(cc(c1)CC(=O)O)S(=O)(=O)Cl)OC
Calculated Properties
JChem
Acid pKa
2.8671608
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1823485
LogD (pH = 7.4)
-2.0887673
Log P
1.3996259
Molar Refractivity
58.023
Polarizability
23.27409
Polar Surface Area
80.67
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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