Molecule

ID:56114

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈O₃
Molecular Mass
246.30162
Exact Mass
246.12559444
Charge
0
InChI
InChI=1S/C15H18O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h6-9,12-13H,2-5H2,1H3,(H,17,18)
InChIKey
JHAROMYZTGWTSG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCC1C(=O)c1ccc(cc1)C
Isomeric Smiles
c1(ccc(cc1)C(=O)C1C(C(=O)O)CCCC1)C
Calculated Properties
JChem
Acid pKa
4.3680425
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.219417
LogD (pH = 7.4)
0.46813136
Log P
3.3805614
Molar Refractivity
68.9441
Polarizability
26.659508
Polar Surface Area
54.37
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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