Molecule
ID:88644
General Information
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-2-3-7-9-4-1-5-10(6)7/h1-5H,(H,11,12)
InChIKey
WYHFPYZZMNSIEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2n1cccn2
Isomeric Smiles
n1cccn2c1ccc2C(=O)O
Calculated Properties
JChem
Acid pKa
3.6025524
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5567435
LogD (pH = 7.4)
-3.0053656
Log P
0.33713347
Molar Refractivity
43.0701
Polarizability
15.659063
Polar Surface Area
54.6
Rotatable Bonds
1
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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