Molecule

ID:79442

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-2-9-3-5-10(6-4-9)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
ZLHLIRYSBPOFQB-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)C(=O)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccc(cc1)CC)O
Calculated Properties
JChem
Acid pKa
4.0972123
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.89734256
LogD (pH = 7.4)
-0.78694326
Log P
2.3137462
Molar Refractivity
56.9963
Polarizability
21.867332
Polar Surface Area
54.37
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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