Molecule

ID:54363

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5H,(H3,10,11,12)
InChIKey
LWGUCIXHBVVATR-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(O)c2c(n1)cccc2
Isomeric Smiles
n1c(cc(c2c1cccc2)O)N
Calculated Properties
JChem
Acid pKa
10.409568
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.581055
LogD (pH = 7.4)
1.5922948
Log P
1.5928668
Molar Refractivity
46.9741
Polarizability
18.700632
Polar Surface Area
59.14
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
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Molecule Details
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References
Bioactivity
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