Molecule

ID:9599

General Information
Structure
Molecular Formula
C₁₅H₁₂FNO₄
Molecular Mass
289.2584832
Exact Mass
289.07503609
Charge
0
InChI
InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3
InChIKey
XMYCVHFGYFJOJX-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)COc1ccc(cc1[N+](=O)[O-])C(=O)C
Isomeric Smiles
c1c(ccc(c1)COc1ccc(cc1[N+](=O)[O-])C(=O)C)F
Calculated Properties
JChem
Acid pKa
15.916761
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1803813
LogD (pH = 7.4)
3.1803813
Log P
3.1803813
Molar Refractivity
75.0777
Polarizability
27.763994
Polar Surface Area
72.12
Rotatable Bonds
5
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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