Molecule

ID:13489

General Information
Structure
Molecular Formula
C₁₄H₁₄O₄
Molecular Mass
246.25856
Exact Mass
246.08920893
Charge
0
InChI
InChI=1S/C14H14O4/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13/h5-7H,1-4,8H2,(H,15,16)
InChIKey
LVWKRTDDUIYWBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)c1CCCCc1o2
Isomeric Smiles
c12c3c(oc1ccc(c2)OCC(=O)O)CCCC3
Calculated Properties
JChem
Acid pKa
4.100524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2557858
LogD (pH = 7.4)
-0.42958084
Log P
2.6690292
Molar Refractivity
64.9606
Polarizability
26.055067
Polar Surface Area
59.67
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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