Molecule

ID:39663

General Information
Structure
Molecular Formula
C₁₂H₈FNO₅S
Molecular Mass
297.2590232
Exact Mass
297.01072158
Charge
0
InChI
InChI=1S/C12H8FNO5S/c1-18-12(15)11-10(4-5-20-11)19-9-3-2-7(14(16)17)6-8(9)13/h2-6H,1H3
InChIKey
XMCDPEXMZJSAEQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1Oc1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
c1(c(Oc2c(cc(cc2)[N+](=O)[O-])F)ccs1)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4725776
LogD (pH = 7.4)
3.4725776
Log P
3.4725776
Molar Refractivity
68.7551
Polarizability
25.550077
Polar Surface Area
81.35
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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