Molecule

ID:41177

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₄
Molecular Mass
249.1434496
Exact Mass
249.02489234
Charge
0
InChI
InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
InChIKey
DUDZAZPWJFTDPV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.126056
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.08239377
LogD (pH = 7.4)
-1.0287436
Log P
2.4288268
Molar Refractivity
50.664
Polarizability
17.993961
Polar Surface Area
83.12
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
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Molecule Details
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References
Bioactivity
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