Molecule

ID:13014

General Information
Structure
Molecular Formula
C₁₁H₁₂FNO₄S
Molecular Mass
273.2806832
Exact Mass
273.04710709
Charge
0
InChI
InChI=1S/C11H12FNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
ISYUAFVYETYRPO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
2.9230855
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2670691
LogD (pH = 7.4)
-2.2179725
Log P
1.2650677
Molar Refractivity
61.5966
Polarizability
24.456785
Polar Surface Area
74.68
Rotatable Bonds
2
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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