Molecule

ID:75459

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)[nH]cn2
Isomeric Smiles
n1c[nH]c(=O)c2cc(ccc12)C
Calculated Properties
JChem
Acid pKa
10.222753
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.225751
LogD (pH = 7.4)
1.2378155
Log P
1.2381632
Molar Refractivity
47.9406
Polarizability
16.746145
Polar Surface Area
41.46
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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