Molecule

ID:116921

General Information
Structure
Molecular Formula
C₁₃H₁₇ClN₂
Molecular Mass
236.74048
Exact Mass
236.10802623
Charge
0
InChI
InChI=1S/C13H17ClN2/c14-12-4-2-1-3-11(12)13-9-16(8-7-15-13)10-5-6-10/h1-4,10,13,15H,5-9H2
InChIKey
RHXAIMYXICXMJR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1C1NCCN(C1)C1CC1
Isomeric Smiles
N1(C2CC2)CC(c2c(Cl)cccc2)NCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.06430761
LogD (pH = 7.4)
1.8151164
Log P
2.5080905
Molar Refractivity
67.0423
Polarizability
26.678728
Polar Surface Area
15.27
Rotatable Bonds
2
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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