Molecule

ID:42387

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₆NO
Molecular Mass
287.2015592
Exact Mass
287.0744833
Charge
0
InChI
InChI=1S/C11H11F6NO/c12-10(13,14)8-4-2-1-3-7(8)5-18-6-9(19)11(15,16)17/h1-4,9,18-19H,5-6H2
InChIKey
CBPHMWQVYCPSIP-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)CNCc1ccccc1C(F)(F)F
Isomeric Smiles
C(O)(CNCc1c(cccc1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.072731
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.20974505
LogD (pH = 7.4)
1.9416457
Log P
2.7342045
Molar Refractivity
56.6923
Polarizability
20.670258
Polar Surface Area
32.26
Rotatable Bonds
6
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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