Molecule

ID:65456

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
InChIKey
BMIMNRPAEPIYDN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2ccccc2nc1C
Isomeric Smiles
n1c(c(=O)[nH]c2c1cccc2)C
Calculated Properties
JChem
Acid pKa
11.566643
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.228937
LogD (pH = 7.4)
1.2289269
Log P
1.2289553
Molar Refractivity
48.9546
Polarizability
17.025578
Polar Surface Area
41.46
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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