Molecule

ID:66633

General Information
Structure
MolImage
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(5-12)11-10-8/h2-5H,1H3,(H,10,11)
InChIKey
YANNNIQPHXCXGE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2c(C=O)n[nH]c2cc1
Isomeric Smiles
[nH]1nc(c2cc(ccc12)C)C=O
Calculated Properties
JChem
Acid pKa
10.460378
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1967695
LogD (pH = 7.4)
2.196406
Log P
2.1967745
Molar Refractivity
47.3131
Polarizability
18.318508
Polar Surface Area
45.75
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
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Molecule Details
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References
Bioactivity
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