Molecule

ID:101894

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₅O₃
Molecular Mass
213.19394
Exact Mass
213.08618924
Charge
0
InChI
InChI=1S/C7H11N5O3/c1-5-9-7(12(14)15)4-11(5)3-2-6(8)10-13/h4,13H,2-3H2,1H3,(H2,8,10)
InChIKey
DSFFWFHDJMMTGE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(c(n1)C)CC/C(=N/O)/N
Isomeric Smiles
c1(nc(n(c1)CC/C(=N/O)/N)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
10.704216
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.62266386
LogD (pH = 7.4)
-0.29638022
Log P
-0.2893418
Molar Refractivity
52.5384
Polarizability
18.9834
Polar Surface Area
122.25
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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