Molecule

ID:34722

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)10-3-1-2-9(8-10)11(17)4-6-16-7-5-11;/h1-3,8,16-17H,4-7H2;1H
InChIKey
SBKPKQORDCJPSQ-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1cccc(c1)C(F)(F)F.Cl
Isomeric Smiles
C(c1cc(C2(CCNCC2)O)ccc1)(F)(F)F.Cl
Calculated Properties
JChem
Acid pKa
13.932642
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5015453
LogD (pH = 7.4)
-0.31363732
Log P
1.6512715
Molar Refractivity
58.8936
Polarizability
22.028955
Polar Surface Area
32.26
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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