Molecule

ID:16451

General Information
Structure
Molecular Formula
C₇H₆F₃N₃O₃S
Molecular Mass
269.2010496
Exact Mass
269.00819673
Charge
0
InChI
InChI=1S/C7H6F3N3O3S/c8-7(9,10)5-12-13-6(17-5)11-3(14)1-2-4(15)16/h1-2H2,(H,15,16)(H,11,13,14)
InChIKey
PTYFZPOMQNHYHW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nnc(s1)C(F)(F)F)CCC(=O)O
Isomeric Smiles
c1(sc(nn1)NC(=O)CCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4844797
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2560897
LogD (pH = 7.4)
-2.629963
Log P
0.75050837
Molar Refractivity
52.0697
Polarizability
18.279966
Polar Surface Area
92.18
Rotatable Bonds
5
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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