Molecule

ID:9728

General Information
Structure
Molecular Formula
C₁₀H₅F₆N₃S
Molecular Mass
313.2222192
Exact Mass
313.0108375
Charge
0
InChI
InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)
InChIKey
LZZXOKHNNFOHDU-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(cc(c1)C(F)(F)F)c1n[nH]c(=S)[nH]1)(F)F
Isomeric Smiles
c1(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n[nH]c(=S)[nH]1
Calculated Properties
JChem
Acid pKa
7.7906976
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.9378312
LogD (pH = 7.4)
3.804748
Log P
3.9398825
Molar Refractivity
63.7744
Polarizability
22.370283
Polar Surface Area
36.42
Rotatable Bonds
3
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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