Molecule

ID:78071

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c12-6-7-2-1-3-8-9(7)11-5-4-10-8/h1-5,12H,6H2
InChIKey
BXNLRCMBAYPSIL-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc2c1nccn2
Isomeric Smiles
n1c2c(ncc1)c(ccc2)CO
Calculated Properties
JChem
Acid pKa
14.960991
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5316936
LogD (pH = 7.4)
0.53172815
Log P
0.5317286
Molar Refractivity
44.2663
Polarizability
18.526173
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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