Molecule

ID:58676

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-3(9)4-2-5(6(10)11)8-7-4/h2H,1H3,(H,7,8)(H,10,11)
InChIKey
HFBWRCZRDIVAMQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1n[nH]c(c1)C(=O)O
Isomeric Smiles
[nH]1c(cc(n1)C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4766374
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2154057
LogD (pH = 7.4)
-3.5778239
Log P
-0.20148832
Molar Refractivity
36.9099
Polarizability
13.381345
Polar Surface Area
83.05
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
No Data Available
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Molecule Details
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References
Bioactivity
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