Molecule

ID:24208

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉Cl₃N₂O₂
Molecular Mass
341.66116
Exact Mass
340.0512109
Charge
0
InChI
InChI=1S/C13H17ClN2O2.2ClH/c14-11-2-1-3-12(10-11)16-8-6-15(7-9-16)5-4-13(17)18;;/h1-3,10H,4-9H2,(H,17,18);2*1H
InChIKey
PNOMBOYOYGQJKG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)c1cccc(c1)Cl.Cl.Cl
Isomeric Smiles
c1(N2CCN(CC2)CCC(=O)O)cc(ccc1)Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
3.5171232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.47125855
LogD (pH = 7.4)
-0.51289356
Log P
-0.47003594
Molar Refractivity
72.1255
Polarizability
27.55573
Polar Surface Area
43.78
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
暂无数据
点击上传数据
References
Bioactivity
Navigation