Molecule

ID:40385

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2
InChIKey
SLJBMRSOKUTXDF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1ocnc1
Isomeric Smiles
n1coc(c1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6521916
LogD (pH = 7.4)
0.653422
Log P
0.65343773
Molar Refractivity
46.4815
Polarizability
18.408878
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
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References
Bioactivity
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