Molecule

ID:34742

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
InChIKey
HLOHVVZZMMMDMM-UHFFFAOYSA-N
Canonic Smiles
Nc1onc(c1)c1ccccc1
Isomeric Smiles
c1c(noc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.772787
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6311312
LogD (pH = 7.4)
1.6312307
Log P
1.6312319
Molar Refractivity
46.2179
Polarizability
18.407892
Polar Surface Area
52.05
Rotatable Bonds
1
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
References
Bioactivity
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