Molecule

ID:53659

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey
RFJQGIYJJLWZJP-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(o1)c1ccccc1
Isomeric Smiles
o1c(nnc1O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9785511
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27787575
LogD (pH = 7.4)
0.10432947
Log P
1.3601404
Molar Refractivity
53.5394
Polarizability
16.339895
Polar Surface Area
59.15
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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