Molecule

ID:45318

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂ClNO
Molecular Mass
243.77288
Exact Mass
243.13899201
Charge
0
InChI
InChI=1S/C13H21NO.ClH/c1-11(2)7-9-15-13-5-3-4-12(10-13)6-8-14;/h3-5,10-11H,6-9,14H2,1-2H3;1H
InChIKey
GMGBGQDZCWNLLX-UHFFFAOYSA-N
Canonic Smiles
NCCc1cccc(c1)OCCC(C)C.Cl
Isomeric Smiles
c1c(OCCC(C)C)cccc1CCN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16756123
LogD (pH = 7.4)
0.5572435
Log P
2.8409224
Molar Refractivity
64.1718
Polarizability
25.374878
Polar Surface Area
35.25
Rotatable Bonds
6
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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