Molecule

ID:97856

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃N₂O₃
Molecular Mass
284.1907896
Exact Mass
284.04087675
Charge
0
InChI
InChI=1S/C12H7F3N2O3/c13-12(14,15)7-2-1-3-8(6-7)20-10-9(11(18)19)16-4-5-17-10/h1-6H,(H,18,19)
InChIKey
QCVLWOOQXHZABF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nccnc1Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
O(c1c(nccn1)C(=O)O)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7718728
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8232311
LogD (pH = 7.4)
-0.7217455
Log P
2.5539274
Molar Refractivity
61.1564
Polarizability
22.578815
Polar Surface Area
72.31
Rotatable Bonds
4
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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