Molecule

ID:77232

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₄
Molecular Mass
208.17082
Exact Mass
208.04840675
Charge
0
InChI
InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
InChIKey
ASBPDKJMOPNMLF-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1)c1onc(c1C(=O)O)C
Isomeric Smiles
n1c(c(c(o1)c1noc(c1)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.8672063
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9934986
LogD (pH = 7.4)
-2.5863514
Log P
0.6439278
Molar Refractivity
50.5811
Polarizability
19.245592
Polar Surface Area
89.36
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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