Molecule

ID:53785

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O₄
Molecular Mass
250.1315096
Exact Mass
250.02014131
Charge
0
InChI
InChI=1S/C8H5F3N2O4/c9-8(10,11)7(15)12-5-2-1-4(13(16)17)3-6(5)14/h1-3,14H,(H,12,15)
InChIKey
UJHHWDGLVGPPDY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1ccc(cc1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(NC(=O)C(F)(F)F)cc1)O)[O-]
Calculated Properties
JChem
Acid pKa
7.4773726
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9751902
LogD (pH = 7.4)
1.7185353
Log P
1.9797037
Molar Refractivity
51.2368
Polarizability
17.557379
Polar Surface Area
95.15
Rotatable Bonds
3
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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