Molecule

ID:9142

General Information
Structure
Molecular Formula
C₉H₇F₁₃O
Molecular Mass
378.1305216
Exact Mass
378.0289317
Charge
0
InChI
InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
InChIKey
HMGDEQANNRNNKX-UHFFFAOYSA-N
Canonic Smiles
OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(CCCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Calculated Properties
JChem
Acid pKa
15.963853
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.288354
LogD (pH = 7.4)
4.288354
Log P
4.288354
Molar Refractivity
46.6718
Polarizability
17.760965
Polar Surface Area
20.23
Rotatable Bonds
8
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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