Molecule

ID:10494

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
RUGDYDBEYAHJCD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)S(=O)(=O)C
Isomeric Smiles
c1(cccc(c1)S(=O)(=O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.276632
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7537049
LogD (pH = 7.4)
-2.9796433
Log P
0.45130265
Molar Refractivity
51.3692
Polarizability
20.567871
Polar Surface Area
71.44
Rotatable Bonds
3
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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