Molecule

ID:110555

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₄O₃
Molecular Mass
282.2542
Exact Mass
282.0752902
Charge
0
InChI
InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)
InChIKey
NUCUIOZKXRGHSW-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(/C/1=N\Nc1ccc(cc1)[N+](=O)[O-])cccc2
Isomeric Smiles
[O-][N+](=O)c1ccc(N/N=C\2/C(=O)Nc3ccccc23)cc1
Calculated Properties
JChem
Acid pKa
9.930581
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0063674
LogD (pH = 7.4)
3.0051756
Log P
3.0063922
Molar Refractivity
79.5374
Polarizability
27.814243
Polar Surface Area
99.31
Rotatable Bonds
3
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
References
Bioactivity
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