Molecule

ID:95290

General Information
Structure
MolImage
Molecular Formula
C₈H₃ClF₄N₂O₃
Molecular Mass
286.5676328
Exact Mass
285.97683253
Charge
0
InChI
InChI=1S/C8H3ClF4N2O3/c9-3-1-5(14-7(16)8(11,12)13)6(15(17)18)2-4(3)10/h1-2H,(H,14,16)
InChIKey
VVYISDLLOLJBNR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1cc(Cl)c(cc1[N+](=O)[O-])F
Isomeric Smiles
[N+](=O)(c1c(cc(c(c1)F)Cl)NC(=O)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
9.499128
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0299742
LogD (pH = 7.4)
3.0267448
Log P
3.0300157
Molar Refractivity
54.2771
Polarizability
18.83049
Polar Surface Area
74.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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