Molecule

ID:72095

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H18ClNO2/c1-3-4-9-17-12-7-5-11(6-8-12)15-13(16)10(2)14/h5-8,10H,3-4,9H2,1-2H3,(H,15,16)
InChIKey
YLVYZFLOYDRNFH-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)NC(=O)C(Cl)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCCC)C(Cl)C
Calculated Properties
JChem
Acid pKa
13.817043
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4832919
LogD (pH = 7.4)
3.4832919
Log P
3.483292
Molar Refractivity
70.5049
Polarizability
26.919613
Polar Surface Area
38.33
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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