Molecule

ID:50017

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClFN₂O
Molecular Mass
258.7196432
Exact Mass
258.09351904
Charge
0
InChI
InChI=1S/C12H15FN2O.ClH/c13-10-1-3-11(4-2-10)15-12(16)9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16);1H
InChIKey
WHSWHHXBIZVTNT-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)C1CCNCC1.Cl
Calculated Properties
JChem
Acid pKa
14.28134
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7687347
LogD (pH = 7.4)
-1.1842943
Log P
1.457236
Molar Refractivity
61.569
Polarizability
23.038055
Polar Surface Area
41.13
Rotatable Bonds
2
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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