Molecule
ID:119711
General Information
Molecular Formula
C₁₅H₁₀O₅S
Molecular Mass
302.3019
Exact Mass
302.02489442
Charge
0
InChI
InChI=1S/C15H10O5S/c16-14(17)8-19-9-3-4-11-12(6-9)20-13(15(11)18)7-10-2-1-5-21-10/h1-7H,8H2,(H,16,17)/b13-7+
InChIKey
HHFRACDVWIASET-NTUHNPAUSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)O/C(=C/c1cccs1)/C2=O
Isomeric Smiles
C\1(=C/c2sccc2)/C(=O)c2c(O1)cc(OCC(=O)O)cc2
Calculated Properties
JChem
Acid pKa
2.7753768
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.22674105
LogD (pH = 7.4)
-1.0604563
Log P
2.4354677
Molar Refractivity
76.484
Polarizability
28.88382
Polar Surface Area
72.83
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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