Molecule
ID:99017
General Information
Molecular Formula
C₈H₃F₁₃O
Molecular Mass
362.0880616
Exact Mass
361.99763158
Charge
0
InChI
InChI=1S/C8H3F13O/c1-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
InChIKey
IWJCXMJWFQQWED-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
FC(F)(C(F)(C(F)(F)C(=O)C)F)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.47327
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7418222
LogD (pH = 7.4)
4.741822
Log P
4.7418222
Molar Refractivity
40.545
Polarizability
15.707335
Polar Surface Area
17.07
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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