Molecule

ID:48782

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O
Molecular Mass
240.72918
Exact Mass
240.10294085
Charge
0
InChI
InChI=1S/C12H16N2O.ClH/c1-13-9-12(15)14-8-4-6-10-5-2-3-7-11(10)14;/h2-3,5,7,13H,4,6,8-9H2,1H3;1H
InChIKey
CAEOZWRFNBWOLE-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)N1CCCc2c1cccc2.Cl
Isomeric Smiles
N1(c2c(CCC1)cccc2)C(=O)CNC.Cl
Calculated Properties
JChem
Acid pKa
17.640226
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7220844
LogD (pH = 7.4)
-0.04243665
Log P
1.06793
Molar Refractivity
60.0818
Polarizability
23.370764
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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