Molecule

ID:31500

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,15)
InChIKey
FKPRMHFIKWTZCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(c1ccc(cc1C)C)O
Isomeric Smiles
c1(c(cc(cc1)C)C)C(CCC(=O)O)O
Calculated Properties
JChem
Acid pKa
4.726427
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4557477
LogD (pH = 7.4)
-0.3216727
Log P
2.296163
Molar Refractivity
58.1655
Polarizability
22.352005
Polar Surface Area
57.53
Rotatable Bonds
4
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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