Molecule

ID:59634

General Information
Structure
Molecular Formula
C₁₃H₁₄O₄
Molecular Mass
234.24786
Exact Mass
234.08920893
Charge
0
InChI
InChI=1S/C13H14O4/c1-2-3-4-8-7-11(15)17-13-9(8)5-6-10(14)12(13)16/h5-7,14,16H,2-4H2,1H3
InChIKey
GDGBIWNBPUQGGZ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1ccc(c2O)O
Isomeric Smiles
c12c(c(cc(=O)o2)CCCC)ccc(c1O)O
Calculated Properties
JChem
Acid pKa
7.999968
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4579678
LogD (pH = 7.4)
3.3627553
Log P
3.4593296
Molar Refractivity
63.5954
Polarizability
24.289993
Polar Surface Area
66.76
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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