Molecule
ID:93294
General Information
Molecular Formula
C₁₃H₇F₉O₂
Molecular Mass
366.1791088
Exact Mass
366.03023344
Charge
0
InChI
InChI=1S/C13H7F9O2/c14-11(15,16)9(23,8-4-2-1-3-5-8)6-7-10(24,12(17,18)19)13(20,21)22/h1-5,23-24H
InChIKey
JOGGFTPFAJRZEF-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)(c1ccccc1)C#CC(C(F)(F)F)(C(F)(F)F)O
Isomeric Smiles
OC(c1ccccc1)(C(F)(F)F)C#CC(C(F)(F)F)(O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.3360047
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.7629073
LogD (pH = 7.4)
2.718295
Log P
3.8219984
Molar Refractivity
63.1995
Polarizability
22.465496
Polar Surface Area
40.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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