Molecule

ID:54519

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c12-6-7-4-9-8(11-5-7)2-1-3-10-9/h1-5,12H,6H2
InChIKey
FONKMHAKOWUIOL-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2c(c1)nccc2
Isomeric Smiles
c1c(cc2c(n1)cccn2)CO
Calculated Properties
JChem
Acid pKa
14.513836
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5316702
LogD (pH = 7.4)
0.53172785
Log P
0.5317286
Molar Refractivity
44.2663
Polarizability
18.516218
Polar Surface Area
46.01
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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