Molecule

ID:59549

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₄
Molecular Mass
206.15494
Exact Mass
206.03275668
Charge
0
InChI
InChI=1S/C9H6N2O4/c12-6(13)4-11-8(14)5-2-1-3-10-7(5)9(11)15/h1-3H,4H2,(H,12,13)
InChIKey
MQQGCCZYQJJQNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)c2c(C1=O)nccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)nccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.642984
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.211681
LogD (pH = 7.4)
-3.9413
Log P
-0.43673968
Molar Refractivity
47.7672
Polarizability
17.656666
Polar Surface Area
87.57
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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