Molecule

ID:8096

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁F₃O
Molecular Mass
276.2531496
Exact Mass
276.07619963
Charge
0
InChI
InChI=1S/C16H11F3O/c17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15,20H
InChIKey
ICZHJFWIOPYQCA-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)c1c2ccccc2cc2c1cccc2
Isomeric Smiles
c1(C(C(F)(F)F)O)c2c(cc3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
10.948515
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1997113
LogD (pH = 7.4)
4.19959
Log P
4.1997128
Molar Refractivity
70.8946
Polarizability
28.685133
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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