Molecule

ID:106836

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)
InChIKey
KJEBAQNNTMWJJI-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(=O)n([nH]1)c1ccccc1
Isomeric Smiles
O=c1[nH]n(c(=O)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.254233
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.12376266
LogD (pH = 7.4)
-0.27286696
Log P
0.6676739
Molar Refractivity
51.3257
Polarizability
19.138758
Polar Surface Area
49.41
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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