Molecule

ID:14374

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-3-4(2-9)5(10)8-6(11)7-3/h2H,1H3,(H2,7,8,10,11)
InChIKey
VOXFLZILKSTBGC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
c1(c([nH]c(=O)[nH]c1=O)C)C=O
Calculated Properties
JChem
Acid pKa
9.503121
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.224634
LogD (pH = 7.4)
-1.227964
Log P
-1.2245915
Molar Refractivity
36.9373
Polarizability
13.457842
Polar Surface Area
75.27
Rotatable Bonds
1
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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