Molecule

ID:67009

General Information
Structure
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-6(10)4-1-2-5(7-3-4)8(11)12/h1-3H,(H,9,10)
InChIKey
JHKLCZNDTUKHHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cn1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.487568
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0560255
LogD (pH = 7.4)
-2.431463
Log P
0.94759804
Molar Refractivity
37.7913
Polarizability
13.863829
Polar Surface Area
93.33
Rotatable Bonds
2
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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