Molecule

ID:82120

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₃
Molecular Mass
216.19282
Exact Mass
216.05349213
Charge
0
InChI
InChI=1S/C11H8N2O3/c1-16-10-4-7(2-8(5-12)6-13)3-9(14)11(10)15/h2-4,14-15H,1H3
InChIKey
DWZFIFZYMHNRRV-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1cc(O)c(c(c1)OC)O)C#N
Isomeric Smiles
N#CC(=Cc1cc(c(c(c1)OC)O)O)C#N
Calculated Properties
JChem
Acid pKa
8.149799
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.406794
LogD (pH = 7.4)
1.3372033
Log P
1.4077585
Molar Refractivity
57.5178
Polarizability
20.985737
Polar Surface Area
97.27
Rotatable Bonds
2
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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