Molecule

ID:119168

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₅
Molecular Mass
266.28972
Exact Mass
266.11542368
Charge
0
InChI
InChI=1S/C14H18O5/c1-2-3-8-19-11-6-4-10(5-7-11)12(14(17)18)9-13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)(H,17,18)
InChIKey
XPMRAXDPYQMFON-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C(C(=O)O)CC(=O)O
Isomeric Smiles
C(=O)(C(CC(=O)O)c1ccc(cc1)OCCCC)O
Calculated Properties
JChem
Acid pKa
3.8027449
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.32776374
LogD (pH = 7.4)
-2.9272504
Log P
2.444535
Molar Refractivity
68.5433
Polarizability
26.80897
Polar Surface Area
83.83
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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