Molecule

ID:39579

General Information
Structure
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,11H
InChIKey
OINXXHYENYVYPB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1c1nnco1
Isomeric Smiles
c1(c2c(O)cccc2)nnco1
Calculated Properties
JChem
Acid pKa
8.298205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6752051
LogD (pH = 7.4)
0.6246099
Log P
0.67589045
Molar Refractivity
54.0661
Polarizability
16.337019
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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