Molecule

ID:68190

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-2-1-3-10-5-9-4-7(6)10/h1-5H,(H,11,12)
InChIKey
ZGKISOIXEAIYMJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn2c1cnc2
Isomeric Smiles
c12c(cccn1cnc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0320442
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7530381
LogD (pH = 7.4)
-0.9671263
Log P
-0.7484492
Molar Refractivity
43.5929
Polarizability
16.301228
Polar Surface Area
54.6
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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