Molecule

ID:48377

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClF₃N₂O
Molecular Mass
268.6632896
Exact Mass
268.05902535
Charge
0
InChI
InChI=1S/C10H12ClF3N2O/c1-2-16(3-4-17)9-8(11)5-7(6-15-9)10(12,13)14/h5-6,17H,2-4H2,1H3
InChIKey
NFIDLQXHWJVYNM-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncc(cc1Cl)C(F)(F)F)CC
Isomeric Smiles
C(c1cc(c(nc1)N(CCO)CC)Cl)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.576538
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6022406
LogD (pH = 7.4)
2.6066177
Log P
2.606674
Molar Refractivity
60.4626
Polarizability
21.775808
Polar Surface Area
36.36
Rotatable Bonds
5
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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