Molecule

ID:98266

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇F₃N₂O₄
Molecular Mass
288.1794896
Exact Mass
288.03579137
Charge
0
InChI
InChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3
InChIKey
HDRIGUQRECFCAK-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)C(C#N)C(=O)OC)[O-]
Calculated Properties
JChem
Acid pKa
8.471278
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3668852
LogD (pH = 7.4)
2.3320076
Log P
2.3673487
Molar Refractivity
60.7041
Polarizability
21.723232
Polar Surface Area
95.91
Rotatable Bonds
5
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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