Molecule

ID:97115

General Information
Structure
Molecular Formula
C₁₄H₅F₆NO₂
Molecular Mass
333.1854192
Exact Mass
333.02244773
Charge
0
InChI
InChI=1S/C14H5F6NO2/c15-13(16,17)11(22)8-5-9-10(7-4-2-1-3-6(7)8)21-23-12(9)14(18,19)20/h1-5H
InChIKey
KEBWDNXYMFJTRK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1cc2c(c3c1cccc3)noc2C(F)(F)F
Isomeric Smiles
o1c(c2cc(c3ccccc3c2n1)C(=O)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1904206
LogD (pH = 7.4)
4.1904206
Log P
4.1904206
Molar Refractivity
67.2926
Polarizability
25.652456
Polar Surface Area
43.1
Rotatable Bonds
3
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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