Molecule

ID:10486

General Information
Structure
Molecular Formula
C₁₀H₇F₃O₂
Molecular Mass
216.1565896
Exact Mass
216.03981412
Charge
0
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)9-3-1-2-7(4-9)8(5-14)6-15/h1-6,8H
InChIKey
JBEJBNSLKDHEKG-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1cccc(c1)C(F)(F)F)C=O
Isomeric Smiles
c1(cccc(c1)C(C=O)C=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.923307
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8902147
LogD (pH = 7.4)
1.305372
Log P
1.906289
Molar Refractivity
47.7802
Polarizability
17.250916
Polar Surface Area
34.14
Rotatable Bonds
4
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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