Molecule

ID:90688

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₄
Molecular Mass
183.1216
Exact Mass
183.02800566
Charge
0
InChI
InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
InChIKey
MPBZUKLDHPOCLS-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.667555
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0242869
LogD (pH = 7.4)
1.0242882
Log P
1.0242883
Molar Refractivity
45.4078
Polarizability
15.409953
Polar Surface Area
117.66
Rotatable Bonds
2
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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