Molecule

ID:97130

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N₃O₂S
Molecular Mass
281.2548096
Exact Mass
281.04458224
Charge
0
InChI
InChI=1S/C9H10F3N3O2S/c10-9(11,12)7-13-14-8(18-7)15-3-1-5(2-4-15)6(16)17/h5H,1-4H2,(H,16,17)
InChIKey
PWQMNLMMMCREOV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nnc(s1)C(F)(F)F
Isomeric Smiles
s1c(nnc1N1CCC(CC1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.922125
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.28469202
LogD (pH = 7.4)
-1.3329414
Log P
1.8690897
Molar Refractivity
59.1239
Polarizability
20.887388
Polar Surface Area
66.32
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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