Molecule

ID:15694

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆Cl₂FNO₂
Molecular Mass
308.1760432
Exact Mass
307.05421234
Charge
0
InChI
InChI=1S/C13H15ClFNO2.ClH/c14-11-4-1-5-12(15)10(11)8-16-6-2-3-9(7-16)13(17)18;/h1,4-5,9H,2-3,6-8H2,(H,17,18);1H
InChIKey
KJMRTMSIJHZBNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)Cc1c(F)cccc1Cl.Cl
Isomeric Smiles
Cl.c1cc(c(c(c1)F)CN1CC(CCC1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.1216145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.18271886
LogD (pH = 7.4)
0.019790383
Log P
0.18135074
Molar Refractivity
67.8498
Polarizability
26.134567
Polar Surface Area
40.54
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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