Molecule

ID:100696

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₃S
Molecular Mass
246.2586432
Exact Mass
246.04744144
Charge
0
InChI
InChI=1S/C9H11FN2O3S/c10-8-3-1-7(2-4-8)5-16(14,15)6-9(11)12-13/h1-4,13H,5-6H2,(H2,11,12)
InChIKey
AVDGZDWBPJLTHN-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CS(=O)(=O)Cc1ccc(cc1)F)\N
Isomeric Smiles
S(=O)(=O)(Cc1ccc(cc1)F)C/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
8.62503
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.08829126
LogD (pH = 7.4)
-0.11244951
Log P
-0.08735267
Molar Refractivity
56.8806
Polarizability
22.393488
Polar Surface Area
92.75
Rotatable Bonds
4
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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