Molecule

ID:55583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇ClN₂
Molecular Mass
236.74048
Exact Mass
236.10802623
Charge
0
InChI
InChI=1S/C13H16N2.ClH/c1-9-12(8-14-10-6-7-10)11-4-2-3-5-13(11)15-9;/h2-5,10,14-15H,6-8H2,1H3;1H
InChIKey
FSXOSCGXSZCCJM-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c2c(c1CNC1CC1)cccc2.Cl
Isomeric Smiles
c1(c([nH]c2c1cccc2)C)CNC1CC1.Cl
Calculated Properties
JChem
Acid pKa
16.186161
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
-0.89493716
LogD (pH = 7.4)
0.09347326
Log P
2.2954824
Molar Refractivity
62.7534
Polarizability
25.558416
Polar Surface Area
27.82
Rotatable Bonds
3
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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