Molecule

ID:117686

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₄S
Molecular Mass
262.2811
Exact Mass
262.0299798
Charge
0
InChI
InChI=1S/C13H10O4S/c14-11(12-2-1-7-18-12)8-17-10-5-3-9(4-6-10)13(15)16/h1-7H,8H2,(H,15,16)
InChIKey
LUDSYNNMTPXJNW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccs1)COc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(C(=O)COc2ccc(C(=O)O)cc2)sccc1
Calculated Properties
JChem
Acid pKa
4.3515344
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4417902
LogD (pH = 7.4)
-0.30662096
Log P
2.618261
Molar Refractivity
66.569
Polarizability
25.389284
Polar Surface Area
63.6
Rotatable Bonds
5
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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