Molecule

ID:95303

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃NO₄
Molecular Mass
299.2021296
Exact Mass
299.0405424
Charge
0
InChI
InChI=1S/C13H8F3NO4/c14-13(15,16)8-5-6-11(9(7-8)17(19)20)21-12-4-2-1-3-10(12)18/h1-7,18H
InChIKey
QSRAHHNCLOLHMK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Oc1ccccc1O)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1c(cccc1)O)[O-]
Calculated Properties
JChem
Acid pKa
8.423947
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9872868
LogD (pH = 7.4)
3.9488144
Log P
3.9878004
Molar Refractivity
67.5781
Polarizability
24.435629
Polar Surface Area
75.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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