Molecule

ID:33920

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆F₃N₃OS
Molecular Mass
285.2450496
Exact Mass
285.01836749
Charge
0
InChI
InChI=1S/C11H6F3N3OS/c12-11(13,14)8-5-9(18)17(16-8)10-15-6-3-1-2-4-7(6)19-10/h1-5,18H
InChIKey
KSTKYFGYUFHICC-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(nn1c1nc2c(s1)cccc2)C(F)(F)F
Isomeric Smiles
n1(c2nc3c(s2)cccc3)nc(cc1O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.816802
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.765756
LogD (pH = 7.4)
2.5637422
Log P
3.9329648
Molar Refractivity
61.7996
Polarizability
23.855837
Polar Surface Area
50.94
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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