Molecule

ID:4099

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₅
Molecular Mass
184.10636
Exact Mass
184.01202124
Charge
0
InChI
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
InChIKey
UFBJCMHMOXMLKC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.36
LogD (pH = 5.5)
0.55
Log P
1.55
Rotatable Bonds
2
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.50
Polar Surface Area
106.51
Polarizability
14.56
Molar Refractivity
40.68
LOG S
-2.46
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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