Molecule

ID:19219

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c1-8-5(9)3-2-4(7-8)6(10)11/h2-3H,1H3,(H,10,11)
InChIKey
VSWNRKPYWTWWBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)n(n1)C
Isomeric Smiles
n1c(ccc(=O)n1C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.854468
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7068176
LogD (pH = 7.4)
-3.6031508
Log P
-0.113627404
Molar Refractivity
37.129
Polarizability
13.418496
Polar Surface Area
69.97
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
No Data Available
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Molecule Details
References
Bioactivity
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