Molecule
ID:53655
General Information
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKey
DYYZGRGLBXGSSQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1nnc(o1)O
Isomeric Smiles
o1c(nnc1O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
4.013617
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.801402
LogD (pH = 7.4)
0.6155498
Log P
1.8735619
Molar Refractivity
58.5806
Polarizability
18.098913
Polar Surface Area
59.15
Rotatable Bonds
1
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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