Molecule

ID:125961

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₂
Molecular Mass
224.2994
Exact Mass
224.15247789
Charge
0
InChI
InChI=1S/C12H20N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9,16H,5-6H2,1-4H3
InChIKey
IUZCDJYHMMWBBE-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cnc(c(=O)n1O)CC(C)C)C
Isomeric Smiles
CCC(C)c1cnc(c(=O)n1O)CC(C)C
Calculated Properties
JChem
Acid pKa
6.04068
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5272224
LogD (pH = 7.4)
1.2985601
Log P
2.6365967
Molar Refractivity
64.0278
Polarizability
24.42142
Polar Surface Area
52.9
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