Molecule

ID:57992

General Information
Structure
Molecular Formula
C₁₃H₁₂FNO₃S
Molecular Mass
281.3026832
Exact Mass
281.05219247
Charge
0
InChI
InChI=1S/C13H12FNO3S/c1-2-18-13(17)11-10(16)7-19-12(11)15-9-5-3-8(14)4-6-9/h3-6,15H,2,7H2,1H3
InChIKey
KYZQKUQSFCCHQR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1=C(SCC1=O)Nc1ccc(cc1)F
Isomeric Smiles
C1(=C(C(=O)OCC)C(=O)CS1)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
3.686817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.95819604
LogD (pH = 7.4)
-0.06607553
Log P
2.7410429
Molar Refractivity
82.2641
Polarizability
27.039076
Polar Surface Area
55.4
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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