Molecule

ID:21072

General Information
Structure
Molecular Formula
C₁₁H₁₆ClNO₂
Molecular Mass
229.70324
Exact Mass
229.08695644
Charge
0
InChI
InChI=1S/C11H15NO2.ClH/c1-13-9-2-4-10(5-3-9)14-11-6-7-12-8-11;/h2-5,11-12H,6-8H2,1H3;1H
InChIKey
VXLIUEVVXMIHKA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
N1CCC(Oc2ccc(OC)cc2)C1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9892116
LogD (pH = 7.4)
-1.5152354
Log P
1.2417017
Molar Refractivity
54.2754
Polarizability
21.683298
Polar Surface Area
30.49
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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