Molecule

ID:13742

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H
InChIKey
PSWCIARYGITEOY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)[nH]cc2
Isomeric Smiles
[nH]1ccc2ccc(cc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.420416
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.011992
LogD (pH = 7.4)
2.0119915
Log P
2.011992
Molar Refractivity
43.465
Polarizability
17.390114
Polar Surface Area
58.93
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
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Molecule Details
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References
Bioactivity
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