Molecule

ID:123782

General Information
Structure
Molecular Formula
C₁₂H₁₇ClN₂O₂
Molecular Mass
256.72858
Exact Mass
256.09785547
Charge
0
InChI
InChI=1S/C12H16N2O2.ClH/c1-16-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10;/h2-3,5,7,10,13H,4,6,8H2,1H3,(H,14,15);1H
InChIKey
IXTAUGMHDJBADH-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)C1CCCN1.Cl
Isomeric Smiles
C(=O)(Nc1c(OC)cccc1)C1NCCC1.Cl
Calculated Properties
JChem
Acid pKa
11.939756
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9831135
LogD (pH = 7.4)
-0.83746874
Log P
1.1794893
Molar Refractivity
62.8048
Polarizability
24.04812
Polar Surface Area
50.36
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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