Molecule

ID:59405

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O₂
Molecular Mass
230.1434096
Exact Mass
230.03031207
Charge
0
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14-16/h1-3,16H,(H,13,14,15)
InChIKey
WDWZZWHEMKGLOB-UHFFFAOYSA-N
Canonic Smiles
O/N=C/1\C(=O)Nc2c1cccc2C(F)(F)F
Isomeric Smiles
c12NC(=O)/C(=N\O)/c1cccc2C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.961117
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1959552
LogD (pH = 7.4)
-0.2680401
Log P
1.8388718
Molar Refractivity
50.2704
Polarizability
17.30121
Polar Surface Area
61.69
Rotatable Bonds
1
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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