Molecule

ID:6600

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂N₂S
Molecular Mass
212.2191464
Exact Mass
212.02197564
Charge
0
InChI
InChI=1S/C9H6F2N2S/c10-6-2-1-5(3-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
InChIKey
NDCSJUJQMRFHEX-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1ccc(c(c1)F)F
Isomeric Smiles
c1(nc(sc1)N)c1cc(c(cc1)F)F
Calculated Properties
JChem
Acid pKa
16.698046
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7905662
LogD (pH = 7.4)
2.8056464
Log P
2.8058422
Molar Refractivity
50.6371
Polarizability
19.562935
Polar Surface Area
38.91
Rotatable Bonds
1
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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