Molecule

ID:108217

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₅O₃
Molecular Mass
207.1463
Exact Mass
207.03923905
Charge
0
InChI
InChI=1S/C7H5N5O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H,(H2,8,9,10)
InChIKey
PHHMEVWJJAMNFZ-UHFFFAOYSA-N
Canonic Smiles
Nc1n[n+]([O-])c2c(n1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
Nc1n[n+]([O-])c2cc(ccc2n1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.644393
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.24394882
LogD (pH = 7.4)
0.24394868
Log P
0.24394892
Molar Refractivity
62.3007
Polarizability
18.768852
Polar Surface Area
123.08
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
References
Bioactivity
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