Molecule

ID:95210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆F₉NO
Molecular Mass
351.1677688
Exact Mass
351.0305678
Charge
0
InChI
InChI=1S/C12H6F9NO/c13-10(14,15)6-3-7(11(16,17)18)5-8(4-6)22-2-1-9(23)12(19,20)21/h1-5,22H
InChIKey
XCRSRXRAHKRVSS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
O=C(C(F)(F)F)/C=C/Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
15.733012
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5944877
LogD (pH = 7.4)
4.5944877
Log P
4.5944877
Molar Refractivity
63.7683
Polarizability
21.37066
Polar Surface Area
29.1
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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