Molecule

ID:117429

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃FN₂O₃S
Molecular Mass
308.3280232
Exact Mass
308.06309151
Charge
0
InChI
InChI=1S/C14H13FN2O3S/c1-8-10(6-12(18)19)13(20)17-14(16-8)21-7-9-4-2-3-5-11(9)15/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20)
InChIKey
GOYTZQIFZYDCGW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc([nH]c1=O)SCc1ccccc1F
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)SCc1c(F)cccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6852727
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.53714037
LogD (pH = 7.4)
-0.9613527
Log P
2.350184
Molar Refractivity
78.5898
Polarizability
29.381254
Polar Surface Area
78.76
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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