Molecule

ID:55949

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
DHTPJFVSTBGVFV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1ccccc1C(=O)O
Isomeric Smiles
c1(c(c2ccc(N)cc2)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1533668
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.66721857
LogD (pH = 7.4)
-0.8424173
Log P
1.7058821
Molar Refractivity
63.1508
Polarizability
24.759176
Polar Surface Area
63.32
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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