Molecule

ID:25681

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀O₃
Molecular Mass
284.3496
Exact Mass
284.1412445
Charge
0
InChI
InChI=1S/C18H20O3/c1-13(17(19)20)21-16-11-9-15(10-12-16)18(2,3)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,19,20)
InChIKey
KXNUIPJWPYXKIL-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C
Isomeric Smiles
C(c1ccc(OC(C(=O)O)C)cc1)(c1ccccc1)(C)C
Calculated Properties
JChem
Acid pKa
3.8523505
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.88953
LogD (pH = 7.4)
1.303626
Log P
4.5411825
Molar Refractivity
92.355
Polarizability
32.077423
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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