Molecule

ID:55258

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀Cl₂FN₃O
Molecular Mass
324.2218032
Exact Mass
323.09674586
Charge
0
InChI
InChI=1S/C13H18FN3O.2ClH/c14-10-1-3-12(4-2-10)16-13(18)9-17-7-5-11(15)6-8-17;;/h1-4,11H,5-9,15H2,(H,16,18);2*1H
InChIKey
HOJDQQDSJBHVHA-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)CC(=O)Nc1ccc(cc1)F.Cl.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)CN1CCC(CC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.715683
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.130862
LogD (pH = 7.4)
-2.2628825
Log P
0.4563344
Molar Refractivity
69.9482
Polarizability
26.402935
Polar Surface Area
58.36
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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