Molecule

ID:47080

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClNO₂
Molecular Mass
241.71394
Exact Mass
241.08695644
Charge
0
InChI
InChI=1S/C12H15NO2.ClH/c1-9(14)11-4-2-3-5-12(11)15-10-6-7-13-8-10;/h2-5,10,13H,6-8H2,1H3;1H
InChIKey
FCOQKZXGPZPMQG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccc1OC1CNCC1.Cl
Isomeric Smiles
c1(c(OC2CCNC2)cccc1)C(=O)C.Cl
Calculated Properties
JChem
Acid pKa
15.618055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.268581
LogD (pH = 7.4)
-1.6769624
Log P
0.9570205
Molar Refractivity
58.215
Polarizability
22.902735
Polar Surface Area
38.33
Rotatable Bonds
3
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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