Molecule

ID:50008

General Information
Structure
Molecular Formula
C₉H₁₂ClFN₂O
Molecular Mass
218.6557832
Exact Mass
218.06221891
Charge
0
InChI
InChI=1S/C9H11FN2O.ClH/c1-6(11)9(13)12-8-4-2-7(10)3-5-8;/h2-6H,11H2,1H3,(H,12,13);1H
InChIKey
JQDGIUMTAAPGKF-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccc(cc1)F)N.Cl
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)C(N)C.Cl
Calculated Properties
JChem
Acid pKa
13.59566
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.55546
LogD (pH = 7.4)
0.113239534
Log P
0.9982925
Molar Refractivity
48.991
Polarizability
18.255325
Polar Surface Area
55.12
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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