Molecule

ID:34445

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₃N₂O₃
Molecular Mass
298.2173696
Exact Mass
298.05652682
Charge
0
InChI
InChI=1S/C13H9F3N2O3/c14-13(15,16)8-2-1-3-11(4-8)21-12-6-9(17)5-10(7-12)18(19)20/h1-7H,17H2
InChIKey
HHPUZYMJECRKNE-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Oc2cccc(c2)C(F)(F)F)cc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1)N)Oc1cc(ccc1)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4624045
LogD (pH = 7.4)
3.4624393
Log P
3.4624398
Molar Refractivity
70.2976
Polarizability
24.908121
Polar Surface Area
81.07
Rotatable Bonds
4
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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