Molecule

ID:120009

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)8-15-11-5-4-10(7-13)6-12(11)14-3;/h4-6,9H,7-8,13H2,1-3H3;1H
InChIKey
HRXWOHLZFKRVLB-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)ccc1OCC(C)C.Cl
Isomeric Smiles
c1(c(OCC(C)C)ccc(c1)CN)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.95232856
LogD (pH = 7.4)
0.043138526
Log P
2.0279748
Molar Refractivity
61.202
Polarizability
24.256115
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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