Molecule

ID:99801

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₄
Molecular Mass
249.1434496
Exact Mass
249.02489234
Charge
0
InChI
InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3
InChIKey
WYTRZKAYPKZGCN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
O=C(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7945554
LogD (pH = 7.4)
2.7945554
Log P
2.7945554
Molar Refractivity
51.3817
Polarizability
18.188066
Polar Surface Area
72.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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