Molecule

ID:65984

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-16-12-5-3-11(4-6-12)13-7-2-10(9-15)8-14-13/h2-8,15H,9H2,1H3
InChIKey
ALTSPZPVYXVOSW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)c1ccc(cc1)OC
Isomeric Smiles
n1c(c2ccc(cc2)OC)ccc(c1)CO
Calculated Properties
JChem
Acid pKa
14.710652
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8464775
LogD (pH = 7.4)
1.8634075
Log P
1.863628
Molar Refractivity
61.9444
Polarizability
25.377785
Polar Surface Area
42.35
Rotatable Bonds
3
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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