Molecule

ID:48839

General Information
Structure
Molecular Formula
C₁₄H₂₁ClN₂O
Molecular Mass
268.78234
Exact Mass
268.13424098
Charge
0
InChI
InChI=1S/C14H20N2O.ClH/c1-10(2)13(15)14(17)16-9-5-7-11-6-3-4-8-12(11)16;/h3-4,6,8,10,13H,5,7,9,15H2,1-2H3;1H
InChIKey
RLJWJVLOOIQUPX-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)N1CCCc2c1cccc2)N)C.Cl
Isomeric Smiles
N1(C(=O)C(N)C(C)C)c2c(CCC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
17.973114
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5375896
LogD (pH = 7.4)
1.102483
Log P
2.091609
Molar Refractivity
68.7967
Polarizability
27.059471
Polar Surface Area
46.33
Rotatable Bonds
2
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
暂无数据
点击上传数据
References
Bioactivity
Navigation