Molecule

ID:64703

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6(12)7-3-2-4-9-8(7)5-10-11-9/h2-5H,1H3,(H,10,11)
InChIKey
KNEPJECVXQDROO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccc2c1cn[nH]2
Isomeric Smiles
c1ccc2[nH]ncc2c1C(=O)C
Calculated Properties
JChem
Acid pKa
10.448361
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.85394466
LogD (pH = 7.4)
0.8535763
Log P
0.8539552
Molar Refractivity
46.4759
Polarizability
18.391823
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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