Molecule

ID:80064

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁NO₂
Molecular Mass
249.26404
Exact Mass
249.0789786
Charge
0
InChI
InChI=1S/C16H11NO2/c17-11-13-7-5-12(6-8-13)9-10-16(19)14-3-1-2-4-15(14)18/h1-10,18H
InChIKey
NLXKPBYOVGGPRF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1O
Isomeric Smiles
N#Cc1ccc(cc1)/C=C/C(=O)c1ccccc1O
Calculated Properties
JChem
Acid pKa
8.027855
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0915794
LogD (pH = 7.4)
4.001716
Log P
4.0928564
Molar Refractivity
74.5795
Polarizability
27.77061
Polar Surface Area
61.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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