Molecule

ID:130613

General Information
Structure
Molecular Formula
C₁₆H₁₂O₃
Molecular Mass
252.26468
Exact Mass
252.07864424
Charge
0
InChI
InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3
InChIKey
YEHDMSUNJUONMW-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1cc(=O)c2c(o1)cccc2
Isomeric Smiles
COc1ccccc1c1cc(=O)c2ccccc2o1
Calculated Properties
JChem
Acid pKa
15.134172
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8097138
LogD (pH = 7.4)
2.8097138
Log P
2.8097138
Molar Refractivity
73.4344
Polarizability
27.78524
Polar Surface Area
35.53
Rotatable Bonds
2
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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