Molecule

ID:48838

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H18N2O.ClH/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15;/h3-6,9,12H,7-8,14H2,1-2H3;1H
InChIKey
DZQGMUWVRLYLED-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)N1CCc2c1cccc2)N)C.Cl
Isomeric Smiles
N1(C(=O)C(N)C(C)C)c2c(CC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
17.97071
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9821548
LogD (pH = 7.4)
0.6579194
Log P
1.6470404
Molar Refractivity
64.1957
Polarizability
25.214739
Polar Surface Area
46.33
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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