Molecule

ID:84567

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆O₃
Molecular Mass
256.29644
Exact Mass
256.10994437
Charge
0
InChI
InChI=1S/C16H16O3/c1-11-15(9-8-14(12(2)17)16(11)18)19-10-13-6-4-3-5-7-13/h3-9,18H,10H2,1-2H3
InChIKey
PWGVUHPMXRYALX-UHFFFAOYSA-N
Canonic Smiles
Cc1c(OCc2ccccc2)ccc(c1O)C(=O)C
Isomeric Smiles
O(c1c(c(c(cc1)C(=O)C)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.483849
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9575467
LogD (pH = 7.4)
3.957196
Log P
3.9575512
Molar Refractivity
74.5587
Polarizability
28.54154
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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