Molecule

ID:13157

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇FN₂O₃S
Molecular Mass
254.2375832
Exact Mass
254.01614131
Charge
0
InChI
InChI=1S/C10H7FN2O3S/c11-7-4-2-1-3-6(7)9-12-13-10(16-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
InChIKey
HUMTWDHTQPLDIN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc(o1)c1ccccc1F
Isomeric Smiles
n1nc(oc1SCC(=O)O)c1c(cccc1)F
Calculated Properties
JChem
Acid pKa
3.8907373
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.013350429
LogD (pH = 7.4)
-1.617078
Log P
1.6012743
Molar Refractivity
70.766
Polarizability
22.816355
Polar Surface Area
76.22
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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