Molecule

ID:112889

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c15-9-11-4-6-13(7-5-11)16-10-12-3-1-2-8-14-12/h1-9H,10H2
InChIKey
MKHNUKSZFMWQJL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCc1ccccn1
Isomeric Smiles
n1c(COc2ccc(C=O)cc2)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.108475
LogD (pH = 7.4)
2.1162493
Log P
2.1163495
Molar Refractivity
61.0387
Polarizability
23.428867
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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