Molecule

ID:72269

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂O₃
Molecular Mass
326.2705296
Exact Mass
326.08782695
Charge
0
InChI
InChI=1S/C15H13F3N2O3/c1-23-12-5-2-10(3-6-12)9-19-13-7-4-11(15(16,17)18)8-14(13)20(21)22/h2-8,19H,9H2,1H3
InChIKey
MXXVLZZQGGRYOL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(C(F)(F)F)ccc1NCc1ccc(cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
13.83276
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.4806585
LogD (pH = 7.4)
4.4806585
Log P
4.4806585
Molar Refractivity
80.626
Polarizability
28.465918
Polar Surface Area
67.08
Rotatable Bonds
6
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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