Molecule

ID:9305

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃O
Molecular Mass
176.1357896
Exact Mass
176.0448995
Charge
0
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
InChIKey
BXEHKCUWIODEDE-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(cccc1C(F)(F)F)CO
Calculated Properties
JChem
Acid pKa
14.906611
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0837445
LogD (pH = 7.4)
2.0837445
Log P
2.0837445
Molar Refractivity
38.8476
Polarizability
13.990127
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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