Molecule

ID:15536

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₂O₄
Molecular Mass
168.10696
Exact Mass
168.01710662
Charge
0
InChI
InChI=1S/C6H4N2O4/c9-5(10)3-1-7-8-2-4(3)6(11)12/h1-2H,(H,9,10)(H,11,12)
InChIKey
YRTBTTMXMPXJBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnncc1C(=O)O
Isomeric Smiles
c1c(c(cnn1)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.703941
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.1999614
LogD (pH = 7.4)
-6.4382434
Log P
-0.90903074
Molar Refractivity
38.2768
Polarizability
13.494979
Polar Surface Area
100.38
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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