Molecule

ID:6219

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₃O₂
Molecular Mass
268.2311496
Exact Mass
268.07111425
Charge
0
InChI
InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
InChIKey
AGXPXFPIOHNDAN-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccccc1c1ccc(c(c1F)F)F
Isomeric Smiles
c1c(c(c(F)c(c2c(cccc2)OCCO)c1)F)F
Calculated Properties
JChem
Acid pKa
15.102132
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2008038
LogD (pH = 7.4)
3.2008038
Log P
3.2008038
Molar Refractivity
64.5989
Polarizability
25.29437
Polar Surface Area
29.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.04
LOG S
-3.96
Solubility (Water)
2.97e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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