Molecule

ID:77144

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₄
Molecular Mass
206.15494
Exact Mass
206.03275668
Charge
0
InChI
InChI=1S/C9H6N2O4/c12-8(13)6-5-3-1-2-4-11(5)10-7(6)9(14)15/h1-4H,(H,12,13)(H,14,15)
InChIKey
ALJPZXOFRCWHID-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1C(=O)O)cccc2
Isomeric Smiles
n12ccccc1c(c(n2)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.338302
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7614154
LogD (pH = 7.4)
-4.8229065
Log P
1.2041991
Molar Refractivity
60.1183
Polarizability
18.74511
Polar Surface Area
91.9
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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