Molecule

ID:99489

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClFNO₄S
Molecular Mass
239.6087232
Exact Mass
238.94553448
Charge
0
InChI
InChI=1S/C6H3ClFNO4S/c7-14(12,13)4-1-2-5(8)6(3-4)9(10)11/h1-3H
InChIKey
RRONENSZKCGROA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1F)S(=O)(=O)Cl
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)S(=O)(=O)Cl)F)[O-]
Calculated Properties
JChem
Acid pKa
19.059002
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.002235
LogD (pH = 7.4)
2.002235
Log P
2.002235
Molar Refractivity
46.7891
Polarizability
18.328684
Polar Surface Area
77.28
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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