Molecule

ID:82763

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₄
Molecular Mass
180.11766
Exact Mass
180.01710662
Charge
0
InChI
InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)
InChIKey
AXRCJZJVVZUOHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)no[n+]2[O-]
Isomeric Smiles
[n+]1(c2c(no1)cc(cc2)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.5911393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1412075
LogD (pH = 7.4)
-3.6735806
Log P
-0.2343
Molar Refractivity
63.1935
Polarizability
15.915478
Polar Surface Area
90.27
Rotatable Bonds
1
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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