Molecule

ID:50016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClFN₂O
Molecular Mass
258.7196432
Exact Mass
258.09351904
Charge
0
InChI
InChI=1S/C12H15FN2O.ClH/c13-10-3-5-11(6-4-10)15-12(16)9-2-1-7-14-8-9;/h3-6,9,14H,1-2,7-8H2,(H,15,16);1H
InChIKey
NEZDWOOQRWIHLS-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCNC1)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)C1CNCCC1.Cl
Calculated Properties
JChem
Acid pKa
14.223538
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5728308
LogD (pH = 7.4)
-0.55425835
Log P
1.6131434
Molar Refractivity
61.415
Polarizability
23.038046
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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