Molecule

ID:76472

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-16-12-4-2-10(3-5-12)13(15)11-6-8-14-9-7-11;/h2-5,11,14H,6-9H2,1H3;1H
InChIKey
BBDTWYQCXXFKDH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)C1CCNCC1.Cl
Isomeric Smiles
N1CCC(CC1)C(=O)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
Acid pKa
16.77713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7452579
LogD (pH = 7.4)
-1.0904777
Log P
1.4768
Molar Refractivity
63.3556
Polarizability
24.742847
Polar Surface Area
38.33
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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