Molecule
ID:95022
General Information
Molecular Formula
C₇H₄F₃NO₄
Molecular Mass
223.1061696
Exact Mass
223.00924227
Charge
0
InChI
InChI=1S/C7H4F3NO4/c8-7(9,10)15-4-1-2-6(12)5(3-4)11(13)14/h1-3,12H
InChIKey
FNQAEUBXLFDRKW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1O)OC(F)(F)F
Isomeric Smiles
Oc1c(cc(cc1)OC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.5202937
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.001569
LogD (pH = 7.4)
2.1363897
Log P
3.0407763
Molar Refractivity
38.4339
Polarizability
15.197722
Polar Surface Area
75.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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