Molecule

ID:94150

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NO₄
Molecular Mass
235.1168696
Exact Mass
235.00924227
Charge
0
InChI
InChI=1S/C8H4F3NO4/c1-2-4(9)3(8(13)14)7(12(15)16)6(11)5(2)10/h1H3,(H,13,14)
InChIKey
LXDITRBZRZATMT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C(=O)O)c(F)c(c(c1F)F)C
Isomeric Smiles
OC(=O)c1c(c(c(c(c1[N+](=O)[O-])F)F)C)F
Calculated Properties
JChem
Acid pKa
1.4076371
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.91213197
LogD (pH = 7.4)
-1.0156347
Log P
2.51234
Molar Refractivity
46.3293
Polarizability
16.084501
Polar Surface Area
83.12
Rotatable Bonds
2
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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