Molecule

ID:48391

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃N₃O
Molecular Mass
309.7152096
Exact Mass
309.08557446
Charge
0
InChI
InChI=1S/C12H15ClF3N3O/c13-10-7-9(12(14,15)16)8-17-11(10)19-3-1-18(2-4-19)5-6-20/h7-8,20H,1-6H2
InChIKey
MGPYHYSPNJVXMK-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(C(F)(F)F)cc1Cl)N1CCN(CC1)CCO
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.134056
LogD (pH = 7.4)
2.0543306
Log P
2.0969856
Molar Refractivity
71.7641
Polarizability
26.202251
Polar Surface Area
39.6
Rotatable Bonds
4
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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