Molecule

ID:96090

General Information
Structure
Molecular Formula
C₁₃H₁₂F₂NO₄S₄
Molecular Mass
412.4954864
Exact Mass
411.96172331
Charge
0
InChI
InChI=1S/C13H12F2NS3.O4S/c14-9-2-1-3-10(15)12(9)11-8-18-13(19-11)16-4-6-17-7-5-16;1-5(2,3)4/h1-3,8H,4-7H2;/q+1;-1
InChIKey
BGIUSDUBNINSAD-UHFFFAOYSA-N
Canonic Smiles
[O-][S](=O)(=O)=O.Fc1cccc(c1c1csc(=[N+]2CCSCC2)s1)F
Isomeric Smiles
[N+]1(=c2scc(c3c(cccc3F)F)s2)CCSCC1.[S](=O)(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
0.06070414
LogD (pH = 7.4)
0.06070414
Log P
0.06070414
Molar Refractivity
93.9664
Polarizability
31.224241
Polar Surface Area
3.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
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
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References
Bioactivity
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