Molecule

ID:96333

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClF₃N₂O₃
Molecular Mass
344.6731296
Exact Mass
344.01755447
Charge
0
InChI
InChI=1S/C14H8ClF3N2O3/c15-11-6-5-10(7-12(11)20(22)23)19-13(21)8-1-3-9(4-2-8)14(16,17)18/h1-7H,(H,19,21)
InChIKey
ZTOCVYYENCEVHO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)NC(=O)c1ccc(cc1)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
9.483965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.486965
LogD (pH = 7.4)
4.4836216
Log P
4.487008
Molar Refractivity
79.6947
Polarizability
28.056713
Polar Surface Area
74.92
Rotatable Bonds
4
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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