Molecule

ID:48879

General Information
Structure
Molecular Formula
C₁₃H₂₁ClN₂O₂
Molecular Mass
272.77104
Exact Mass
272.1291556
Charge
0
InChI
InChI=1S/C13H20N2O2.ClH/c1-2-15(8-9-16)13(17)12(14)10-11-6-4-3-5-7-11;/h3-7,12,16H,2,8-10,14H2,1H3;1H
InChIKey
JLDVYYONCBVZGQ-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=O)C(Cc1ccccc1)N)CC.Cl
Isomeric Smiles
C(=O)(C(Cc1ccccc1)N)N(CCO)CC.Cl
Calculated Properties
JChem
Acid pKa
15.574195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0067835
LogD (pH = 7.4)
-0.3127973
Log P
0.38473052
Molar Refractivity
67.7728
Polarizability
26.57083
Polar Surface Area
66.56
Rotatable Bonds
6
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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