Molecule

ID:20747

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO
Molecular Mass
239.74112
Exact Mass
239.10769188
Charge
0
InChI
InChI=1S/C13H18ClNO/c14-13-3-1-2-12(8-13)10-16-9-11-4-6-15-7-5-11/h1-3,8,11,15H,4-7,9-10H2
InChIKey
HWUKMUFRTGVJGK-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)COCC1CCNCC1
Isomeric Smiles
N1CCC(COCc2cc(Cl)ccc2)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6739953
LogD (pH = 7.4)
-0.21324067
Log P
2.5574262
Molar Refractivity
67.4043
Polarizability
26.563488
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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