Molecule

ID:7007

General Information
Structure
Molecular Formula
C₁₀H₇F₃O
Molecular Mass
200.1571896
Exact Mass
200.0448995
Charge
0
InChI
InChI=1S/C10H7F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h1,3-7,14H
InChIKey
WWIJKFJKIOQDKI-UHFFFAOYSA-N
Canonic Smiles
C#CC(C(F)(F)F)(c1ccccc1)O
Isomeric Smiles
c1cccc(c1)C(C#C)(C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
9.126157
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3725085
LogD (pH = 7.4)
2.364536
Log P
2.372611
Molar Refractivity
45.464
Polarizability
16.538157
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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