Molecule

ID:39992

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄S
Molecular Mass
250.2704
Exact Mass
250.0299798
Charge
0
InChI
InChI=1S/C12H10O4S/c13-9-6-7-11(14)12(8-9)17(15,16)10-4-2-1-3-5-10/h1-8,13-14H
InChIKey
SXNZCNQISJFAEW-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)S(=O)(=O)c1ccccc1)O
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.215404
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9701207
LogD (pH = 7.4)
2.9095604
Log P
2.97095
Molar Refractivity
63.552
Polarizability
25.607033
Polar Surface Area
74.6
Rotatable Bonds
2
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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