Molecule

ID:79793

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8-6-10(9-12-8)7-4-2-1-3-5-7/h1-6H
InChIKey
KQEVEDHJIGSXDK-UHFFFAOYSA-N
Canonic Smiles
[O-]c1on[n+](c1)c1ccccc1
Isomeric Smiles
[n+]1(noc(c1)[O-])c1ccccc1
Calculated Properties
JChem
Acid pKa
-2.1229548
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.298826
LogD (pH = 7.4)
2.2988257
Log P
-1.1034256
Molar Refractivity
63.0547
Polarizability
16.259247
Polar Surface Area
52.97
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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