Molecule

ID:68135

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-6(10)4-2-1-3-5(7-4)8(11)12/h1-3H,(H,9,10)
InChIKey
MIHFOFLNJIPDRY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(n1)[N+](=O)[O-]
Isomeric Smiles
c1(cccc(n1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.514936
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6438625
LogD (pH = 7.4)
-2.0374227
Log P
1.3334483
Molar Refractivity
38.4235
Polarizability
13.868647
Polar Surface Area
96.01
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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