Molecule

ID:95213

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆F₅NO
Molecular Mass
251.152756
Exact Mass
251.03695492
Charge
0
InChI
InChI=1S/C10H6F5NO/c11-6-1-2-8(7(12)5-6)16-4-3-9(17)10(13,14)15/h1-5,16H
InChIKey
IGTOXEOKGNMXHE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)N/C=C/C(=O)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)/C=C/Nc1ccc(cc1F)F
Calculated Properties
JChem
Acid pKa
13.996904
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1241949
LogD (pH = 7.4)
3.1241946
Log P
3.1241949
Molar Refractivity
52.2537
Polarizability
17.800325
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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