Molecule
ID:74244
General Information
Molecular Formula
C₁₀H₈N₂O₂
Molecular Mass
188.18272
Exact Mass
188.05857751
Charge
0
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-4-9(8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey
JLUJWVALPVZBOU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1n1cncc1
Isomeric Smiles
n1cn(c2ccccc2C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.6118054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.49234015
LogD (pH = 7.4)
-1.4497279
Log P
-0.44527972
Molar Refractivity
61.2626
Polarizability
19.744366
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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