Molecule

ID:18309

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-6(2)9(10(13)14)12-8(4)5-7(3)11-12/h5-6,9H,1-4H3,(H,13,14)
InChIKey
PQVPFTNOPVBDTO-UHFFFAOYSA-N
Canonic Smiles
CC(C(n1nc(cc1C)C)C(=O)O)C
Isomeric Smiles
n1(nc(cc1C)C)C(C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.210891
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2187249
LogD (pH = 7.4)
-1.4508272
Log P
1.2869434
Molar Refractivity
64.2767
Polarizability
20.401161
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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