Molecule

ID:18212

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₄S
Molecular Mass
262.2811
Exact Mass
262.0299798
Charge
0
InChI
InChI=1S/C13H10O4S/c14-13(15)12-4-3-11(18-12)8-1-2-9-10(7-8)17-6-5-16-9/h1-4,7H,5-6H2,(H,14,15)
InChIKey
FCVOTGBTGIHSBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(s1)c1ccc2c(c1)OCCO2
Isomeric Smiles
s1c(ccc1c1cc2c(OCCO2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3487568
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5642844
LogD (pH = 7.4)
-0.7145339
Log P
2.700774
Molar Refractivity
66.0818
Polarizability
26.602257
Polar Surface Area
55.76
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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