Molecule

ID:97807

General Information
Structure
Molecular Formula
C₉H₅F₆NO
Molecular Mass
257.1325192
Exact Mass
257.02753311
Charge
0
InChI
InChI=1S/C9H5F6NO/c10-8(11,12)4-1-2-6(16)5(3-4)7(17)9(13,14)15/h1-3H,16H2
InChIKey
GKGJOBCKNGVLON-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C(=O)C(F)(F)F)C(F)(F)F
Isomeric Smiles
O=C(c1cc(ccc1N)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.343014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3621275
LogD (pH = 7.4)
3.3621442
Log P
3.3621445
Molar Refractivity
48.1451
Polarizability
16.346647
Polar Surface Area
43.09
Rotatable Bonds
3
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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