Molecule

ID:14856

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₃
Molecular Mass
220.26434
Exact Mass
220.10994437
Charge
0
InChI
InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey
WFLUEQCOAQCQLP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)(C1CCCC1)O
Isomeric Smiles
C(c1ccccc1)(C1CCCC1)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.9642944
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0977173
LogD (pH = 7.4)
-0.5376831
Log P
2.641508
Molar Refractivity
59.8125
Polarizability
23.616812
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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