Molecule

ID:50288

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-11-6-12(2)8-15(7-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
DRMVOCWMDAPTSA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCc2cccc(c2)C(=O)O)cc(c1)C
Isomeric Smiles
C(=O)(c1cc(COc2cc(cc(c2)C)C)ccc1)O
Calculated Properties
JChem
Acid pKa
4.0187826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.733016
LogD (pH = 7.4)
1.0762756
Log P
4.2244735
Molar Refractivity
74.4724
Polarizability
28.284882
Polar Surface Area
46.53
Rotatable Bonds
4
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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