Molecule

ID:100453

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NS
Molecular Mass
205.2001496
Exact Mass
205.01730486
Charge
0
InChI
InChI=1S/C8H6F3NS/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)
InChIKey
MBSSSIMORFRLOK-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccccc1C(F)(F)F
Isomeric Smiles
S=C(c1c(cccc1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
11.769676
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.5916045
LogD (pH = 7.4)
2.5916207
Log P
2.5916042
Molar Refractivity
49.101
Polarizability
17.60629
Polar Surface Area
26.02
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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