Molecule

ID:66634

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(5-12)10-11-9(6)7/h2-5H,1H3,(H,10,11)
InChIKey
ZAOWDKPCEJINJP-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc2c1[nH]nc2C=O
Isomeric Smiles
[nH]1nc(c2cccc(c12)C)C=O
Calculated Properties
JChem
Acid pKa
10.395481
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1967683
LogD (pH = 7.4)
2.1963465
Log P
2.1967745
Molar Refractivity
47.3131
Polarizability
18.318974
Polar Surface Area
45.75
Rotatable Bonds
1
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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