Molecule

ID:43802

General Information
Structure
Molecular Formula
C₁₀H₅F₃N₂O₃
Molecular Mass
258.1535096
Exact Mass
258.02522669
Charge
0
InChI
InChI=1S/C10H5F3N2O3/c11-10(12,13)5-3-6-8(16)1-2-14-9(6)7(4-5)15(17)18/h1-4H,(H,14,16)
InChIKey
VWPBOSDUAAGUNK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(cc2c1[nH]ccc2=O)C(F)(F)F
Isomeric Smiles
c1(cc(c2c(c1)c(=O)cc[nH]2)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.449402
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7677162
LogD (pH = 7.4)
2.764097
Log P
2.7677627
Molar Refractivity
58.3171
Polarizability
19.411566
Polar Surface Area
74.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
Navigation
8-nitro-6-(trifluoromethyl)-1H-quinolin-4-one|8-nitro-6-(trifluoromethyl)-1,4-dihydroquinolin-4-one|8-Nitro-6-(trifluoromethyl)-4(1H)-quinolinone | Molfinder