Molecule

ID:77142

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)7-5-6-3-1-2-4-10(6)9-7/h1-5H,(H,11,12)
InChIKey
AYGNAOBAPQNTIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2n(n1)cccc2
Isomeric Smiles
n12ccccc1cc(n2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.160761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7682603
LogD (pH = 7.4)
-1.9056178
Log P
1.5466162
Molar Refractivity
52.8621
Polarizability
16.300625
Polar Surface Area
54.6
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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