Molecule

ID:52232

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)
InChIKey
QTSAUVQZNADEKS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)OCc1ccccc1
Isomeric Smiles
C(=O)(CCc1ccc(cc1)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.1655455
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2710185
LogD (pH = 7.4)
0.56576324
Log P
3.6223645
Molar Refractivity
73.0424
Polarizability
28.467703
Polar Surface Area
46.53
Rotatable Bonds
6
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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