Molecule
ID:60294
General Information
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-7(12)13-9(5-10)8-3-2-4-11-6-8/h2-4,6,9H,1H3
InChIKey
JMDAZKUSHBEHOY-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccnc1)OC(=O)C
Isomeric Smiles
c1cncc(c1)C(OC(=O)C)C#N
Calculated Properties
JChem
Acid pKa
9.724624
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.13030621
LogD (pH = 7.4)
0.17280313
Log P
0.1772375
Molar Refractivity
44.6777
Polarizability
17.426678
Polar Surface Area
62.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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