Molecule

ID:40100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₄
Molecular Mass
287.1914296
Exact Mass
287.0405424
Charge
0
InChI
InChI=1S/C12H8F3NO4/c13-12(14,15)11(18)16-7-3-8(17)6-2-10-9(1-5(6)7)19-4-20-10/h1-2,7H,3-4H2,(H,16,18)
InChIKey
HKZPPLCWYCSMAM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)NC1CC(=O)c2c1cc1OCOc1c2
Isomeric Smiles
c1c2c(cc3c1C(=O)CC3NC(=O)C(F)(F)F)OCO2
Calculated Properties
JChem
Acid pKa
4.969662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.72859603
LogD (pH = 7.4)
0.29853836
Log P
1.2291793
Molar Refractivity
58.9656
Polarizability
22.193981
Polar Surface Area
64.63
Rotatable Bonds
2
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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