Molecule

ID:79424

General Information
Structure
Molecular Formula
C₇H₁₁N₃O₂
Molecular Mass
169.18114
Exact Mass
169.08512661
Charge
0
InChI
InChI=1S/C7H11N3O2/c1-5(2)9-4-7(10(11)12)8-6(9)3/h4-5H,1-3H3
InChIKey
VMJLLYLWZBSRIP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cn(c(n1)C)C(C)C
Isomeric Smiles
n1c(C)n(cc1[N+](=O)[O-])C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5093391
LogD (pH = 7.4)
1.5093412
Log P
1.5093412
Molar Refractivity
45.1558
Polarizability
16.296993
Polar Surface Area
63.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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