Molecule

ID:43063

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-2-13-9(12)8-7(6-10)4-3-5-11-8/h3-5H,2H2,1H3
InChIKey
IJGOGRHKQNKOIV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ncccc1C#N
Isomeric Smiles
c1cnc(c(c1)C#N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1578047
LogD (pH = 7.4)
1.1578048
Log P
1.1578048
Molar Refractivity
46.0246
Polarizability
17.560112
Polar Surface Area
62.98
Rotatable Bonds
3
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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