Molecule

ID:47370

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₂
Molecular Mass
243.72982
Exact Mass
243.1026065
Charge
0
InChI
InChI=1S/C12H17NO2.ClH/c1-14-11-4-2-3-10(7-11)9-15-12-5-6-13-8-12;/h2-4,7,12-13H,5-6,8-9H2,1H3;1H
InChIKey
VMYRDQOVHNYCOE-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)COC1CNCC1.Cl
Isomeric Smiles
N1CCC(OCc2cc(OC)ccc2)C1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.959008
LogD (pH = 7.4)
-1.5776688
Log P
1.2751497
Molar Refractivity
59.3793
Polarizability
23.537497
Polar Surface Area
30.49
Rotatable Bonds
4
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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