Molecule

ID:50009

General Information
Structure
Molecular Formula
C₉H₁₂ClFN₂O
Molecular Mass
218.6557832
Exact Mass
218.06221891
Charge
0
InChI
InChI=1S/C9H11FN2O.ClH/c1-11-6-9(13)12-8-4-2-7(10)3-5-8;/h2-5,11H,6H2,1H3,(H,12,13);1H
InChIKey
GQOUHDVXFVGQTP-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)Nc1ccc(cc1)F.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)CNC.Cl
Calculated Properties
JChem
Acid pKa
13.725342
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9290521
LogD (pH = 7.4)
-0.24989265
Log P
0.86210865
Molar Refractivity
49.2717
Polarizability
18.25535
Polar Surface Area
41.13
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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