Molecule

ID:59974

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄O₅
Molecular Mass
262.25796
Exact Mass
262.08412355
Charge
0
InChI
InChI=1S/C14H14O5/c1-7-4-10(18-6-12(15)16)13-8(2)9(3)14(17)19-11(13)5-7/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey
VGLWJBIDSXQEJP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
Isomeric Smiles
c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.4467466
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.26922956
LogD (pH = 7.4)
-1.0785787
Log P
2.3120382
Molar Refractivity
67.7767
Polarizability
26.067955
Polar Surface Area
72.83
Rotatable Bonds
3
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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