Molecule

ID:120008

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀ClNO₂
Molecular Mass
245.7457
Exact Mass
245.11825657
Charge
0
InChI
InChI=1S/C12H19NO2.ClH/c1-9(2)8-15-12-10(7-13)5-4-6-11(12)14-3;/h4-6,9H,7-8,13H2,1-3H3;1H
InChIKey
MNCLEGGGQPXYTG-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1OCC(C)C)OC.Cl
Isomeric Smiles
c1(OCC(C)C)c(CN)cccc1OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.85030925
LogD (pH = 7.4)
0.52629197
Log P
2.0279748
Molar Refractivity
61.202
Polarizability
24.256353
Polar Surface Area
44.48
Rotatable Bonds
5
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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