Molecule

ID:50015

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClFN₂O
Molecular Mass
258.7196432
Exact Mass
258.09351904
Charge
0
InChI
InChI=1S/C12H15FN2O.ClH/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11;/h4-7,11,14H,1-3,8H2,(H,15,16);1H
InChIKey
MDTRDQFBRYZWAV-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCN1)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)C1NCCCC1.Cl
Calculated Properties
JChem
Acid pKa
13.574923
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.9119369
LogD (pH = 7.4)
0.7458849
Log P
1.9244311
Molar Refractivity
61.159
Polarizability
23.037928
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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