Molecule

ID:21684

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-3-9(2)10-6-4-5-7-11(10)15-8-12(13)14/h4-7,9H,3,8H2,1-2H3,(H,13,14)
InChIKey
JHXIYIRARDDHJU-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccccc1OCC(=O)O)C
Isomeric Smiles
c1(c(OCC(=O)O)cccc1)C(CC)C
Calculated Properties
JChem
Acid pKa
4.126537
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5946937
LogD (pH = 7.4)
-0.09893454
Log P
2.9831357
Molar Refractivity
57.3976
Polarizability
22.48834
Polar Surface Area
46.53
Rotatable Bonds
5
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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