Molecule

ID:5551

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₂O₄S
Molecular Mass
246.2155832
Exact Mass
246.01105593
Charge
0
InChI
InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
InChIKey
ATANXIMWDMRRIO-UHFFFAOYSA-N
Canonic Smiles
O=NC(=O)CNS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
O=S(=O)(NCC(=O)N=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
9.7290325
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08110433
LogD (pH = 7.4)
-0.08288064
Log P
-0.08108162
Molar Refractivity
51.0787
Polarizability
20.387245
Polar Surface Area
92.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.51
LOG S
-2.9
Solubility (Water)
3.10e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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