Molecule

ID:9529

General Information
Structure
Molecular Formula
C₉H₃F₆NS
Molecular Mass
271.1822392
Exact Mass
270.98903942
Charge
0
InChI
InChI=1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChIKey
FXOSSGVJGGNASE-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(N=C=S)cc(C(F)(F)F)cc(C(F)(F)F)c1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.750767
LogD (pH = 7.4)
4.750768
Log P
4.750768
Molar Refractivity
55.0683
Polarizability
18.670443
Polar Surface Area
12.36
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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