Molecule

ID:134584

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
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
4.0351653
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19698994
LogD (pH = 7.4)
-0.3691952
Log P
1.5496489
Molar Refractivity
42.6883
Polarizability
14.96384
Polar Surface Area
111.87
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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