Molecule

ID:17563

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-9-7-11(8-15)10(2)14(9)12-5-3-4-6-13(12)16/h3-8,16H,1-2H3
InChIKey
GGKCNSFCOYBNFJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccccc1O)C
Isomeric Smiles
n1(c2c(cccc2)O)c(c(cc1C)C=O)C
Calculated Properties
JChem
Acid pKa
10.227778
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9818919
LogD (pH = 7.4)
1.9812565
Log P
1.9819
Molar Refractivity
74.6747
Polarizability
24.345245
Polar Surface Area
42.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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