Molecule

ID:37208

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈O₄
Molecular Mass
250.29032
Exact Mass
250.12050906
Charge
0
InChI
InChI=1S/C14H18O4/c1-2-17-13-9-10(14(15)16)7-8-12(13)18-11-5-3-4-6-11/h7-9,11H,2-6H2,1H3,(H,15,16)
InChIKey
LEPVXUXOUYROET-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OC1CCCC1)C(=O)O
Isomeric Smiles
c1cc(cc(c1OC1CCCC1)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.133926
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.64559
LogD (pH = 7.4)
-0.05031068
Log P
3.026996
Molar Refractivity
67.4024
Polarizability
26.185114
Polar Surface Area
55.76
Rotatable Bonds
5
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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