Molecule

ID:115329

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c15-9-11-3-5-13(6-4-11)16-10-12-2-1-7-14-8-12/h1-9H,10H2
InChIKey
OZLAHUVAOGTVKY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCc1cccnc1
Isomeric Smiles
n1cc(COc2ccc(C=O)cc2)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9751395
LogD (pH = 7.4)
2.0340583
Log P
2.0348775
Molar Refractivity
61.5609
Polarizability
23.42779
Polar Surface Area
39.19
Rotatable Bonds
4
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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