Molecule

ID:42957

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₂O₂
Molecular Mass
240.5670696
Exact Mass
239.99133972
Charge
0
InChI
InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-12-5(4)6(14)13-15/h1-2,15H,(H,13,14)
InChIKey
IOYMFPOBWHMORA-UHFFFAOYSA-N
Canonic Smiles
ONC(=O)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(C(F)(F)F)cc1Cl)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.75386
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4705364
LogD (pH = 7.4)
1.4521937
Log P
1.4707755
Molar Refractivity
45.1506
Polarizability
16.50647
Polar Surface Area
62.22
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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