Molecule

ID:118005

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)4-13-6-1-2-7-8(3-6)15-5-14-7/h1-3,13H,4-5H2
InChIKey
VLRYFHCGVSGKRD-UHFFFAOYSA-N
Canonic Smiles
FC(CNc1ccc2c(c1)OCO2)(F)F
Isomeric Smiles
C(CNc1cc2c(OCO2)cc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
16.134817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0242672
LogD (pH = 7.4)
2.0243526
Log P
2.0243537
Molar Refractivity
47.4688
Polarizability
17.121626
Polar Surface Area
30.49
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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