Molecule
ID:58462
General Information
Molecular Formula
C₈H₉N₃O₄
Molecular Mass
211.17476
Exact Mass
211.05930578
Charge
0
InChI
InChI=1S/C8H9N3O4/c1-4-6(9)3-7(10(12)13)5(2)8(4)11(14)15/h3H,9H2,1-2H3
InChIKey
FRXGFBPDRXHWHL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(N)c(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0511138
LogD (pH = 7.4)
2.0511308
Log P
2.051131
Molar Refractivity
55.4902
Polarizability
18.889473
Polar Surface Area
117.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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