Molecule

ID:51981

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂S
Molecular Mass
220.2147896
Exact Mass
220.02820389
Charge
0
InChI
InChI=1S/C8H7F3N2S/c9-8(10,11)5-1-3-6(4-2-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKey
OWTDDZMFRLUBQI-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.549367
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.6450918
LogD (pH = 7.4)
2.642214
Log P
2.6451287
Molar Refractivity
53.5623
Polarizability
18.960411
Polar Surface Area
38.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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