Molecule

ID:58782

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₆
Molecular Mass
255.18426
Exact Mass
255.04913502
Charge
0
InChI
InChI=1S/C9H9N3O6/c1-10(2)8-6(11(15)16)3-5(9(13)14)4-7(8)12(17)18/h3-4H,1-2H3,(H,13,14)
InChIKey
HPESPZDCCQMDOO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1N(C)C)[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(c(cc(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-])N(C)C
Calculated Properties
JChem
Acid pKa
3.599878
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.27663463
LogD (pH = 7.4)
-1.7242411
Log P
1.6188409
Molar Refractivity
60.3838
Polarizability
21.52714
Polar Surface Area
126.82
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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