Molecule

ID:58797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-5-7-9(15)14-10(16)8(6-13)11(7)3-1-2-4-11/h7-8H,1-4H2,(H,14,15,16)
InChIKey
USIMPDHJLHKMKA-UHFFFAOYSA-N
Canonic Smiles
N#CC1C(=O)NC(=O)C(C21CCCC2)C#N
Isomeric Smiles
C1CC2(CC1)C(C(=O)NC(=O)C2C#N)C#N
Calculated Properties
JChem
Acid pKa
3.1859674
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.5758781
LogD (pH = 7.4)
-3.8220115
Log P
0.048830237
Molar Refractivity
53.8479
Polarizability
20.59635
Polar Surface Area
93.75
Rotatable Bonds
0
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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