Molecule

ID:63261

General Information
Structure
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)(H,11,12)
InChIKey
LDJMQIKMKHNGDB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)[nH]cc2
Isomeric Smiles
c12[nH]ccc1ccc(C(=O)O)n2
Calculated Properties
JChem
Acid pKa
1.0512949
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.55904245
LogD (pH = 7.4)
-2.0036523
Log P
0.04439086
Molar Refractivity
41.8244
Polarizability
16.322872
Polar Surface Area
65.98
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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