Molecule

ID:117461

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁FN₂O₄S₂
Molecular Mass
330.3551432
Exact Mass
330.01442706
Charge
0
InChI
InChI=1S/C12H11FN2O4S2/c13-8-1-4-10(5-2-8)21(18,19)15-12-14-9(7-20-12)3-6-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)
InChIKey
HHRZWMARQSHWPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1csc(n1)NS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(Nc1nc(cs1)CCC(=O)O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.3152225
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.2862752
LogD (pH = 7.4)
-2.06638
Log P
1.9028888
Molar Refractivity
73.2731
Polarizability
28.944044
Polar Surface Area
96.36
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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