Molecule
ID:45234
General Information
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6-7-2-3-9(12)11-8(7)4-5-10-6/h2-5H,1H3,(H,11,12)
InChIKey
OCCZJXAHSUCJSA-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc2c([nH]1)ccnc2C
Isomeric Smiles
[nH]1c2c(ccc1=O)c(ncc2)C
Calculated Properties
JChem
Acid pKa
13.480853
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.22426258
LogD (pH = 7.4)
0.48287952
Log P
0.51084006
Molar Refractivity
47.7138
Polarizability
17.016575
Polar Surface Area
41.99
Rotatable Bonds
0
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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