Molecule

ID:115552

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂FN₃O₃S
Molecular Mass
333.3374832
Exact Mass
333.05834048
Charge
0
InChI
InChI=1S/C15H12FN3O3S/c1-2-22-15(21)12-8-7-23-13(17)11(8)14(20)19(18-12)10-6-4-3-5-9(10)16/h3-7H,2,17H2,1H3
InChIKey
MOITYUTYYMHCAA-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c2ccccc2F)c(=O)c2c1csc2N
Isomeric Smiles
n1(c(=O)c2c(c(n1)C(=O)OCC)csc2N)c1c(F)cccc1
Calculated Properties
JChem
Acid pKa
17.432638
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.322512
LogD (pH = 7.4)
3.322512
Log P
3.322512
Molar Refractivity
83.1657
Polarizability
30.67863
Polar Surface Area
84.99
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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