Molecule

ID:7484

General Information
Structure
Molecular Formula
C₁₀H₅F₄NO
Molecular Mass
231.1464128
Exact Mass
231.03072667
Charge
0
InChI
InChI=1S/C10H5F4NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
InChIKey
UQFKMXKVHWMPPC-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc2c1nc(cc2O)C(F)(F)F
Isomeric Smiles
c1cc(c2c(c1)c(cc(n2)C(F)(F)F)O)F
Calculated Properties
JChem
Acid pKa
9.613349
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2337031
LogD (pH = 7.4)
3.2311363
Log P
3.2337358
Molar Refractivity
47.7783
Polarizability
18.445448
Polar Surface Area
33.12
Rotatable Bonds
1
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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