Molecule

ID:42382

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N₃S
Molecular Mass
249.2560096
Exact Mass
249.054753
Charge
0
InChI
InChI=1S/C9H10F3N3S/c1-15(13)8(16)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,13H2,1H3,(H,14,16)
InChIKey
YRZVWQQNLJYJJI-UHFFFAOYSA-N
Canonic Smiles
S=C(N(N)C)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1ccc(cc1C(F)(F)F)NC(=S)N(C)N
Calculated Properties
JChem
Acid pKa
9.378449
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.5553906
LogD (pH = 7.4)
2.5677993
Log P
2.572329
Molar Refractivity
62.9431
Polarizability
22.209713
Polar Surface Area
41.29
Rotatable Bonds
2
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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