Molecule

ID:56068

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-5H,(H,10,11)
InChIKey
WUTQMDHLNJSJPZ-UHFFFAOYSA-N
Canonic Smiles
O=c1ccc(n[nH]1)c1ccco1
Isomeric Smiles
c1(ccc(=O)[nH]n1)c1ccco1
Calculated Properties
JChem
Acid pKa
10.278519
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4201228
LogD (pH = 7.4)
0.41962063
Log P
0.4201292
Molar Refractivity
43.0943
Polarizability
15.56296
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
No Data Available
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Molecule Details
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References
Bioactivity
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