Molecule

ID:12948

General Information
Structure
Molecular Formula
C₁₃H₂₂ClNO
Molecular Mass
243.77288
Exact Mass
243.13899201
Charge
0
InChI
InChI=1S/C13H21NO.ClH/c1-8(2)11-6-10(14)7-12(9(3)4)13(11)15-5;/h6-9H,14H2,1-5H3;1H
InChIKey
TUEWZSMWSCQBMU-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc(cc1C(C)C)N)C(C)C.Cl
Isomeric Smiles
c1(c(c(cc(c1)N)C(C)C)OC)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1520357
LogD (pH = 7.4)
3.470593
Log P
3.476667
Molar Refractivity
65.6032
Polarizability
24.89559
Polar Surface Area
35.25
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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