Molecule

ID:34311

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₃O₆
Molecular Mass
215.1204
Exact Mass
215.0178349
Charge
0
InChI
InChI=1S/C6H5N3O6/c1-8-4(6(12)13)3(9(14)15)2(7-8)5(10)11/h1H3,(H,10,11)(H,12,13)
InChIKey
MJLKEYGTMZKPAL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(nn(c1C(=O)O)C)C(=O)O
Isomeric Smiles
n1(c(c(c(n1)C(=O)O)[N+](=O)[O-])C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1377852
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-4.110987
LogD (pH = 7.4)
-6.810011
Log P
-0.037892673
Molar Refractivity
56.304
Polarizability
16.024927
Polar Surface Area
138.24
Rotatable Bonds
3
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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