Molecule

ID:115042

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-7(2)10-11-4-5-12(10)8(3)6-9(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKey
GYXAIYKGSKSEMS-UHFFFAOYSA-N
Canonic Smiles
CC(n1ccnc1C(C)C)CC(=O)O
Isomeric Smiles
n1(c(ncc1)C(C)C)C(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.4935355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.30744842
LogD (pH = 7.4)
-0.1908325
Log P
0.2687743
Molar Refractivity
52.7544
Polarizability
20.48543
Polar Surface Area
55.12
Rotatable Bonds
4
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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