Molecule

ID:4913

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃N₄S
Molecular Mass
276.2813496
Exact Mass
276.06565203
Charge
0
InChI
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKey
DWJNPCRXBNWCJC-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NC(=N)SCc1cccc(c1)C(F)(F)F
Isomeric Smiles
N=C(N)NC(=N)SCc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.6600256
LogD (pH = 7.4)
0.06584505
Log P
2.6908283
Molar Refractivity
86.3294
Polarizability
23.831533
Polar Surface Area
85.75
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.94
LOG S
-4.09
Solubility (Water)
2.26e-02 g/l
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
References
Bioactivity
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