Molecule

ID:118840

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)
InChIKey
MUJQJJYAAYPRHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1N)c1ccccc1
Isomeric Smiles
c1(cc(ccc1N)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.7966123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.175427
LogD (pH = 7.4)
0.41812083
Log P
3.0991282
Molar Refractivity
63.1508
Polarizability
24.755629
Polar Surface Area
63.32
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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