Molecule

ID:46649

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅ClF₃NO
Molecular Mass
281.7018096
Exact Mass
281.07942645
Charge
0
InChI
InChI=1S/C12H14F3NO.ClH/c13-12(14,15)10-1-3-11(4-2-10)17-8-9-5-6-16-7-9;/h1-4,9,16H,5-8H2;1H
InChIKey
FDCVNHRMKSEKBE-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)OCC1CNCC1)(F)F.Cl
Isomeric Smiles
C(c1ccc(OCC2CNCC2)cc1)(F)(F)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8448031
LogD (pH = 7.4)
-0.68619317
Log P
2.3947701
Molar Refractivity
58.7695
Polarizability
22.086622
Polar Surface Area
21.26
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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