Molecule

ID:64935

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃NO₂
Molecular Mass
295.6853296
Exact Mass
295.058691
Charge
0
InChI
InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
InChIKey
LOGVLHWPTAGSOO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cc2c1CCNC2)C(F)(F)F.Cl
Isomeric Smiles
c1c(cc(c2c1CNCC2)C(=O)OC)C(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.5451627
LogD (pH = 7.4)
0.981162
Log P
2.4528086
Molar Refractivity
60.6146
Polarizability
22.173471
Polar Surface Area
38.33
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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