Molecule

ID:47282

General Information
Structure
Molecular Formula
C₁₃H₂₀ClNO
Molecular Mass
241.757
Exact Mass
241.12334195
Charge
0
InChI
InChI=1S/C13H19NO.ClH/c1-2-3-11-4-6-12(7-5-11)15-13-8-9-14-10-13;/h4-7,13-14H,2-3,8-10H2,1H3;1H
InChIKey
ACONUQCPRMHECB-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)OC1CNCC1.Cl
Isomeric Smiles
N1CCC(Oc2ccc(cc2)CCC)C1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.42883292
LogD (pH = 7.4)
0.048932847
Log P
2.8019316
Molar Refractivity
62.0554
Polarizability
24.635715
Polar Surface Area
21.26
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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