Molecule

ID:96487

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₆NO
Molecular Mass
259.1483992
Exact Mass
259.04318317
Charge
0
InChI
InChI=1S/C9H7F6NO/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
InChIKey
YNQOGGRDSJWRMW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1OCC(F)(F)F)C(F)(F)F
Isomeric Smiles
O(c1c(cc(cc1)C(F)(F)F)N)CC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.857279
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8182173
LogD (pH = 7.4)
2.819576
Log P
2.8195934
Molar Refractivity
48.6454
Polarizability
16.912384
Polar Surface Area
35.25
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
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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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