Molecule

ID:98818

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₅N₂
Molecular Mass
236.141416
Exact Mass
236.03728927
Charge
0
InChI
InChI=1S/C9H5F5N2/c10-8(11,9(12,13)14)7-15-5-3-1-2-4-6(5)16-7/h1-4H,(H,15,16)
InChIKey
MRDUDGYTAUTZQP-UHFFFAOYSA-N
Canonic Smiles
FC(C(c1nc2c([nH]1)cccc2)(F)F)(F)F
Isomeric Smiles
[nH]1c2ccccc2nc1C(C(F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
9.881433
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.2111063
LogD (pH = 7.4)
3.2142289
Log P
3.2155402
Molar Refractivity
45.0874
Polarizability
17.342403
Polar Surface Area
28.68
Rotatable Bonds
2
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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