Molecule

ID:59686

General Information
Structure
Molecular Formula
C₁₂H₁₀O₅
Molecular Mass
234.2048
Exact Mass
234.05282342
Charge
0
InChI
InChI=1S/C12H10O5/c1-6-9(13)3-2-8-7(4-10(14)15)5-11(16)17-12(6)8/h2-3,5,13H,4H2,1H3,(H,14,15)
InChIKey
PPUHPMUSEMDEJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
Isomeric Smiles
c12c(c(cc(=O)o1)CC(=O)O)ccc(c2C)O
Calculated Properties
JChem
Acid pKa
3.6034331
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.47588742
LogD (pH = 7.4)
-1.9834217
Log P
1.4169372
Molar Refractivity
59.1191
Polarizability
22.344378
Polar Surface Area
83.83
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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