Molecule

ID:14867

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c15-13(16)12(11-7-3-1-4-8-11)14-9-5-2-6-10-14;/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,15,16);1H
InChIKey
MULQQZUACAAXSJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)N1CCCCC1.Cl
Isomeric Smiles
C(c1ccccc1)(N1CCCCC1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.7071826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27540413
LogD (pH = 7.4)
-0.27624273
Log P
-0.2753891
Molar Refractivity
62.5726
Polarizability
24.52046
Polar Surface Area
40.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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