Molecule

ID:96187

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₅O₂S
Molecular Mass
319.2630296
Exact Mass
319.03508018
Charge
0
InChI
InChI=1S/C10H8F3N5O2S/c1-5-15-16-9(17(5)14)21-8-3-2-6(10(11,12)13)4-7(8)18(19)20/h2-4H,14H2,1H3
InChIKey
INYRDTIIWZKRFW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Sc1nnc(n1N)C)C(F)(F)F
Isomeric Smiles
n1(c(nnc1C)Sc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.74252
LogD (pH = 7.4)
1.7426207
Log P
1.742622
Molar Refractivity
75.0203
Polarizability
25.145386
Polar Surface Area
102.55
Rotatable Bonds
4
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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