Molecule

ID:7579

General Information
Structure
Molecular Formula
C₄H₄F₃N₃S
Molecular Mass
183.1548696
Exact Mass
183.0078028
Charge
0
InChI
InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
InChIKey
HUZASKHMPBJXJP-UHFFFAOYSA-N
Canonic Smiles
FC(c1n[nH]c(=S)n1C)(F)F
Isomeric Smiles
[nH]1nc(n(c1=S)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.558113
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6825176
LogD (pH = 7.4)
1.4790003
Log P
1.6860158
Molar Refractivity
37.0634
Polarizability
13.366449
Polar Surface Area
27.63
Rotatable Bonds
1
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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