Molecule

ID:63526

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6(12)8-4-2-3-7-5-10-11-9(7)8/h2-5H,1H3,(H,10,11)
InChIKey
BTLVDERQIQFTRL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc2c1[nH]nc2
Isomeric Smiles
n1cc2c(c(ccc2)C(=O)C)[nH]1
Calculated Properties
JChem
Acid pKa
12.404155
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.85394937
LogD (pH = 7.4)
0.8539509
Log P
0.8539552
Molar Refractivity
46.4759
Polarizability
18.391235
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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