Molecule

ID:99715

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₁₁O₂
Molecular Mass
354.1172352
Exact Mass
354.01138982
Charge
0
InChI
InChI=1S/C9H5F11O2/c10-5(11)4(9(18,19)20,2-1-3(21)22)6(12,13)8(16,17)7(5,14)15/h1-2H2,(H,21,22)
InChIKey
YXUKJTXFRUHNOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC1(C(F)(F)F)C(F)(F)C(C(C1(F)F)(F)F)(F)F
Isomeric Smiles
FC1(C(CCC(=O)O)(C(F)(F)F)C(F)(F)C(C1(F)F)(F)F)F
Calculated Properties
JChem
Acid pKa
0.79559076
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.2661529
LogD (pH = 7.4)
0.23842598
Log P
3.7675283
Molar Refractivity
44.0966
Polarizability
17.08295
Polar Surface Area
37.3
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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