Molecule

ID:123124

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-8-9-3-4-10(11(7-9)14(15)16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
InChIKey
KSBKQXQQUQWJQD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)[N+](=O)[O-])N1CCCC1
Isomeric Smiles
c1([N+](=O)[O-])c(N2CCCC2)ccc(c1)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2831674
LogD (pH = 7.4)
2.2831676
Log P
2.2831676
Molar Refractivity
61.0739
Polarizability
21.822702
Polar Surface Area
72.85
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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