Molecule

ID:45139

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₅
Molecular Mass
279.1694296
Exact Mass
279.03545702
Charge
0
InChI
InChI=1S/C10H8F3NO5/c1-19-8-2-5(3-9(15)16)7(14(17)18)4-6(8)10(11,12)13/h2,4H,3H2,1H3,(H,15,16)
InChIKey
GGDGHKVAGZZOSH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(=O)O)c(cc1C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(C(F)(F)F)cc([N+](=O)[O-])c(cc1OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.1651444
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.03881017
LogD (pH = 7.4)
-1.1802193
Log P
2.2711556
Molar Refractivity
57.1272
Polarizability
20.551752
Polar Surface Area
92.35
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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