Molecule

ID:116013

General Information
Structure
Molecular Formula
C₁₁H₈F₂N₂O₂S
Molecular Mass
270.2552264
Exact Mass
270.02745495
Charge
0
InChI
InChI=1S/C11H8F2N2O2S/c12-6-1-7(13)9-8(2-6)18-11(14-9)15-3-5(4-15)10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKey
LQBIHQZVJAWRMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(F)cc(c2)F
Isomeric Smiles
c1(nc2c(s1)cc(cc2F)F)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1932783
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3603911
LogD (pH = 7.4)
-0.35209495
Log P
2.6869578
Molar Refractivity
60.3353
Polarizability
23.443758
Polar Surface Area
53.43
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
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Molecule Details
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References
Bioactivity
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