Molecule

ID:121242

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₂O₂
Molecular Mass
196.24624
Exact Mass
196.12117776
Charge
0
InChI
InChI=1S/C10H16N2O2/c1-4-12-9(10(13)14)6-8(11-12)5-7(2)3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey
DZGHINKQRGJIHM-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(cc1C(=O)O)CC(C)C
Isomeric Smiles
c1(n(nc(c1)CC(C)C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3069668
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3059392
LogD (pH = 7.4)
-1.5319005
Log P
1.7631124
Molar Refractivity
65.2117
Polarizability
20.38399
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation