Molecule

ID:57648

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-4-9-6(3)7(10(11)12)5(2)8-9/h4H2,1-3H3
InChIKey
JOFFXYAXIJPCIB-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
n1c(c(c(n1CC)C)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0287507
LogD (pH = 7.4)
1.0288285
Log P
1.0288295
Molar Refractivity
56.7759
Polarizability
16.211615
Polar Surface Area
63.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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