Molecule

ID:17519

General Information
Structure
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-6(10(13)14)5-12-9(4)7(2)8(3)11-12/h6H,5H2,1-4H3,(H,13,14)
InChIKey
FSZIWKPHMFVUFJ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1nc(c(c1C)C)C
Isomeric Smiles
n1(c(c(c(n1)C)C)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.4725323
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36456954
LogD (pH = 7.4)
-1.3856654
Log P
1.2529888
Molar Refractivity
65.1023
Polarizability
20.326775
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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