Molecule

ID:99645

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂OS
Molecular Mass
236.2141896
Exact Mass
236.02311851
Charge
0
InChI
InChI=1S/C8H7F3N2OS/c9-8(10,11)14-6-3-1-5(2-4-6)13-7(12)15/h1-4H,(H3,12,13,15)
InChIKey
UCOXNOVULREFCO-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
N(c1ccc(cc1)OC(F)(F)F)C(=S)N
Calculated Properties
JChem
Acid pKa
9.540009
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
3.1983542
LogD (pH = 7.4)
3.1954138
Log P
3.198392
Molar Refractivity
50.6589
Polarizability
19.735712
Polar Surface Area
47.28
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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