Molecule

ID:37280

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₄
Molecular Mass
286.32242
Exact Mass
286.12050906
Charge
0
InChI
InChI=1S/C17H18O4/c1-3-20-16-10-13(17(18)19)8-9-15(16)21-11-14-7-5-4-6-12(14)2/h4-10H,3,11H2,1-2H3,(H,18,19)
InChIKey
JOLGHIQGGKPXEC-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCc1ccccc1C)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1ccccc1C)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1320467
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5269933
LogD (pH = 7.4)
0.8316676
Log P
3.9101887
Molar Refractivity
80.643
Polarizability
30.88347
Polar Surface Area
55.76
Rotatable Bonds
6
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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