Molecule

ID:93334

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃F₃O
Molecular Mass
170.1727296
Exact Mass
170.0918497
Charge
0
InChI
InChI=1S/C7H13F3O/c1-2-3-4-5-6(11)7(8,9)10/h6,11H,2-5H2,1H3/t6-/m1/s1
InChIKey
YFVHSPAONQXAIB-ZCFIWIBFSA-N
Canonic Smiles
CCCCC[C@H](C(F)(F)F)O
Isomeric Smiles
FC([C@H](O)CCCCC)(F)F
Calculated Properties
JChem
Acid pKa
11.408001
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.709322
LogD (pH = 7.4)
2.70928
Log P
2.7093227
Molar Refractivity
36.4572
Polarizability
13.675821
Polar Surface Area
20.23
Rotatable Bonds
5
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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