Molecule

ID:12500

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆O₂
Molecular Mass
204.26494
Exact Mass
204.11502975
Charge
0
InChI
InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,15)
InChIKey
SYYSTPDYCASVSQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)c1ccccc1
Isomeric Smiles
C1C(CCC(C1)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.804447
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5363102
LogD (pH = 7.4)
0.7621596
Log P
3.3109796
Molar Refractivity
58.4895
Polarizability
22.920946
Polar Surface Area
37.3
Rotatable Bonds
2
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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