Molecule

ID:98602

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₅O
Molecular Mass
226.143296
Exact Mass
226.04170594
Charge
0
InChI
InChI=1S/C9H7F5O/c1-3(15)2-4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,2H2,1H3
InChIKey
VENFBZQYBFCNLS-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1c(F)c(F)c(c(c1F)F)F)O
Isomeric Smiles
OC(C)Cc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
Acid pKa
15.29869
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.624642
LogD (pH = 7.4)
2.624642
Log P
2.624642
Molar Refractivity
43.1297
Polarizability
15.47524
Polar Surface Area
20.23
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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