Molecule

ID:68696

General Information
Structure
MolImage
Molecular Formula
C₇H₄F₃NO₃
Molecular Mass
207.1067696
Exact Mass
207.01432765
Charge
0
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)5-2-1-4(12)3-6(5)11(13)14/h1-3,12H
InChIKey
NIIKTULPELJXBP-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(cc(c(cc1)C(F)(F)F)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
7.731505
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4849918
LogD (pH = 7.4)
2.3229032
Log P
2.487513
Molar Refractivity
40.3331
Polarizability
14.3801365
Polar Surface Area
63.37
Rotatable Bonds
2
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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