Molecule

ID:97874

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClF₃NO
Molecular Mass
217.6165496
Exact Mass
217.04812632
Charge
0
InChI
InChI=1S/C7H10F3NO.ClH/c8-7(9,10)6(12)5-1-3-11-4-2-5;/h5,11H,1-4H2;1H
InChIKey
CAKJJXHURHQPRK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1CCNCC1.Cl
Isomeric Smiles
N1CCC(CC1)C(=O)C(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
13.07487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.8798945
LogD (pH = 7.4)
-1.2254989
Log P
1.3421863
Molar Refractivity
37.6366
Polarizability
13.995296
Polar Surface Area
29.1
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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