Molecule

ID:25697

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃
Molecular Mass
208.25364
Exact Mass
208.10994437
Charge
0
InChI
InChI=1S/C12H16O3/c1-3-9-5-7-10(8-6-9)15-11(4-2)12(13)14/h5-8,11H,3-4H2,1-2H3,(H,13,14)
InChIKey
PUJPCPDJWKSSPA-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)OC(C(=O)O)CC
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)CC)CC)O
Calculated Properties
JChem
Acid pKa
4.067645
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8981797
LogD (pH = 7.4)
0.22383948
Log P
3.3428345
Molar Refractivity
57.2659
Polarizability
22.487625
Polar Surface Area
46.53
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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