Molecule

ID:11022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c15-13(16)10-7-12(8-5-6-8)14-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,15,16)
InChIKey
HYOFXKNWXLKLSH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)C1CC1
Isomeric Smiles
c1(cc(nc2c1cccc2)C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.642517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77404726
LogD (pH = 7.4)
-0.653774
Log P
2.497702
Molar Refractivity
59.2262
Polarizability
23.993858
Polar Surface Area
50.19
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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