Molecule

ID:116339

General Information
Structure
Molecular Formula
C₁₂H₁₃ClFNO₃S
Molecular Mass
305.7529232
Exact Mass
305.02887018
Charge
0
InChI
InChI=1S/C12H13ClFNO3S/c13-12(16)9-5-7-15(8-6-9)19(17,18)11-3-1-10(14)2-4-11/h1-4,9H,5-8H2
InChIKey
JXGAKGUQYUVHPH-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(N1CCC(C(=O)Cl)CC1)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
19.242874
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7757709
LogD (pH = 7.4)
1.7757709
Log P
1.7757709
Molar Refractivity
70.4661
Polarizability
27.696043
Polar Surface Area
54.45
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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