Molecule

ID:58527

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-5-9-6(2)11-12(7(9)3)8(4)10(13)14/h8H,5H2,1-4H3,(H,13,14)
InChIKey
DKRKMHDVHODWHN-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1C)C(C(=O)O)C
Isomeric Smiles
n1(c(c(c(n1)C)CC)C)C(C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.215055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31907776
LogD (pH = 7.4)
-1.3615106
Log P
1.3875061
Molar Refractivity
64.9233
Polarizability
20.325603
Polar Surface Area
55.12
Rotatable Bonds
3
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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