Molecule
ID:48925
General Information
Molecular Formula
C₁₃H₁₇ClN₂O
Molecular Mass
252.73988
Exact Mass
252.10294085
Charge
0
InChI
InChI=1S/C13H16N2O.ClH/c16-13(11-5-3-8-14-11)15-9-7-10-4-1-2-6-12(10)15;/h1-2,4,6,11,14H,3,5,7-9H2;1H
InChIKey
YLLIWKXVGQNLCD-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c1cccc2)C1CCCN1.Cl
Isomeric Smiles
N1(C(=O)C2NCCC2)c2c(CC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
18.120493
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.9281399
LogD (pH = 7.4)
-0.81419975
Log P
1.2411151
Molar Refractivity
62.7671
Polarizability
24.481857
Polar Surface Area
32.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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