Molecule

ID:57647

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O₂
Molecular Mass
155.15456
Exact Mass
155.06947654
Charge
0
InChI
InChI=1S/C6H9N3O2/c1-3-8-5(2)6(4-7-8)9(10)11/h4H,3H2,1-2H3
InChIKey
KSTMVJNKTKVOLS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnn(c1C)CC
Isomeric Smiles
n1cc(c(n1CC)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8974539
LogD (pH = 7.4)
0.89745927
Log P
0.8974593
Molar Refractivity
52.1844
Polarizability
14.465965
Polar Surface Area
63.64
Rotatable Bonds
2
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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