Molecule

ID:67706

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-6(10)4-1-2-7-3-5(4)8(11)12/h1-3H,(H,9,10)
InChIKey
YKPIUHZVTZWEEW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnccc1C(=O)O
Isomeric Smiles
C(=O)(c1ccncc1[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
3.754884
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3926427
LogD (pH = 7.4)
-2.9293833
Log P
0.35314047
Molar Refractivity
37.4778
Polarizability
13.858799
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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