Molecule

ID:12246

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₆
Molecular Mass
229.14698
Exact Mass
229.03348496
Charge
0
InChI
InChI=1S/C7H7N3O6/c1-2-16-6(12)3-4(10(14)15)5(11)9-7(13)8-3/h2H2,1H3,(H2,8,9,11,13)
InChIKey
DAZDARINDDLSLS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-]
Isomeric Smiles
c1(=O)[nH]c(c(c(=O)[nH]1)[N+](=O)[O-])C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.040213
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.829928
LogD (pH = 7.4)
-2.001747
Log P
-0.7213409
Molar Refractivity
48.0818
Polarizability
18.188845
Polar Surface Area
127.64
Rotatable Bonds
4
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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