Molecule
ID:89122
General Information
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-4-7(5)10-6/h1-4,10H,(H,11,12)
InChIKey
PWWYFIZEQHFRJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)cncc2
Isomeric Smiles
n1ccc2c(c1)[nH]c(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0792418
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9747902
LogD (pH = 7.4)
-2.432688
Log P
-0.707459
Molar Refractivity
42.1213
Polarizability
16.979269
Polar Surface Area
65.98
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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