Molecule

ID:41835

General Information
Structure
Molecular Formula
C₁₂H₁₀O₃S
Molecular Mass
234.271
Exact Mass
234.03506518
Charge
0
InChI
InChI=1S/C12H10O3S/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey
XLTXZWKQUHETLK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(s1)C(=O)O
Isomeric Smiles
s1c(ccc1c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.350065
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.894727
LogD (pH = 7.4)
-0.38503504
Log P
3.0299702
Molar Refractivity
61.5876
Polarizability
24.791832
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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