Molecule

ID:25679

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c1-8(12(13)14)15-11-6-5-9-3-2-4-10(9)7-11/h5-8H,2-4H2,1H3,(H,13,14)
InChIKey
ZJLIHMQROANPCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc2c(c1)CCC2)C
Isomeric Smiles
C(=O)(C(Oc1cc2c(cc1)CCC2)C)O
Calculated Properties
JChem
Acid pKa
3.9338055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.296879
LogD (pH = 7.4)
-0.32579055
Log P
2.8700078
Molar Refractivity
55.9809
Polarizability
21.68812
Polar Surface Area
46.53
Rotatable Bonds
3
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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