Molecule
ID:119809
General Information
Molecular Formula
C₁₄H₁₄O₄
Molecular Mass
246.25856
Exact Mass
246.08920893
Charge
0
InChI
InChI=1S/C14H14O4/c1-6-7(2)14(17)18-13-8(3)12(16)11(9(4)15)5-10(6)13/h5,16H,1-4H3
InChIKey
HEHXCMGRMMXWKZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc2c(c(c1O)C)oc(=O)c(c2C)C
Isomeric Smiles
c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)C(=O)C
Calculated Properties
JChem
Acid pKa
8.841573
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.895612
LogD (pH = 7.4)
2.8804898
Log P
2.8958082
Molar Refractivity
67.6126
Polarizability
25.501696
Polar Surface Area
63.6
Rotatable Bonds
1
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
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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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