Molecule

ID:87201

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
InChIKey
ABJFBJGGLJVMAQ-UHFFFAOYSA-N
Canonic Smiles
Oc1nc2ccccc2nc1O
Isomeric Smiles
n1c(c(nc2ccccc12)O)O
Calculated Properties
JChem
Acid pKa
11.211089
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8808616
LogD (pH = 7.4)
1.8807967
Log P
1.8808628
Molar Refractivity
42.0392
Polarizability
17.266867
Polar Surface Area
66.24
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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