Molecule

ID:85404

General Information
Structure
Molecular Formula
C₉H₈N₂O
Molecular Mass
160.17262
Exact Mass
160.06366289
Charge
0
InChI
InChI=1S/C9H8N2O/c1-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)
InChIKey
JUCDXPIFJIVICL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(O)ncn2
Isomeric Smiles
n1c(c2c(nc1)ccc(c2)C)O
Calculated Properties
JChem
Acid pKa
12.876966
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2293713
LogD (pH = 7.4)
2.2293746
Log P
2.229376
Molar Refractivity
46.1361
Polarizability
18.435226
Polar Surface Area
46.01
Rotatable Bonds
0
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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