Molecule

ID:48781

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O
Molecular Mass
226.7026
Exact Mass
226.08729079
Charge
0
InChI
InChI=1S/C11H14N2O.ClH/c1-12-8-11(14)13-7-6-9-4-2-3-5-10(9)13;/h2-5,12H,6-8H2,1H3;1H
InChIKey
KEDSVWSQZOYROL-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)N1CCc2c1cccc2.Cl
Isomeric Smiles
N1(c2c(CC1)cccc2)C(=O)CNC.Cl
Calculated Properties
JChem
Acid pKa
17.637861
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1663458
LogD (pH = 7.4)
-0.4865697
Log P
0.6233613
Molar Refractivity
55.4808
Polarizability
21.526842
Polar Surface Area
32.34
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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