Molecule
ID:84790
General Information
Molecular Formula
C₁₃H₁₈O₃
Molecular Mass
222.28022
Exact Mass
222.12559444
Charge
0
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-13(15)11-6-8-12(14)9-7-11/h6-9,14H,2-5,10H2,1H3
InChIKey
ULULAZKOCFNOIM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOC(=O)c1ccc(cc1)O
Isomeric Smiles
O=C(c1ccc(cc1)O)OCCCCCC
Calculated Properties
JChem
Acid pKa
8.500022
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8857627
LogD (pH = 7.4)
3.8532348
Log P
3.8861938
Molar Refractivity
63.1398
Polarizability
24.556637
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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