Molecule

ID:44543

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-3-10-11-8-6-7(13(14)15)4-5-9(8)12(10)2/h4-6H,3H2,1-2H3
InChIKey
FDSPVFOXTZKCNZ-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc2c1nc(n2C)CC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.204804
LogD (pH = 7.4)
2.2462084
Log P
2.246765
Molar Refractivity
56.2575
Polarizability
21.870415
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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