Molecule

ID:96506

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₂NOS
Molecular Mass
253.2677664
Exact Mass
253.03729135
Charge
0
InChI
InChI=1S/C12H9F2NOS/c13-10-5-9(6-11(14)7-10)8-17-12-3-1-2-4-15(12)16/h1-7H,8H2
InChIKey
DMDKTCJZOKXVTQ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(CSc2cccc[n+]2[O-])cc(c1)F
Isomeric Smiles
[n+]1(c(cccc1)SCc1cc(cc(c1)F)F)[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6366098
LogD (pH = 7.4)
2.6366105
Log P
2.6366105
Molar Refractivity
64.6659
Polarizability
23.779108
Polar Surface Area
25.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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