Molecule

ID:115043

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-7(2)9-11-4-5-12(9)6-8(3)10(13)14/h4-5,7-8H,6H2,1-3H3,(H,13,14)
InChIKey
CMSXRUUCDQIERW-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1ccnc1C(C)C
Isomeric Smiles
n1(c(ncc1)C(C)C)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.455457
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43015838
LogD (pH = 7.4)
-0.0522479
Log P
0.3934855
Molar Refractivity
52.9101
Polarizability
20.48562
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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