Molecule

ID:2716

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃N₃O₂S
Molecular Mass
321.3186696
Exact Mass
321.07588236
Charge
0
InChI
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
InChIKey
UDBHGUOSOKOIAX-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(SCC(=O)N2CCCCC2)nc(c1)C(F)(F)F
Isomeric Smiles
FC(F)(F)c1nc(nc(c1)O)SCC(=O)N1CCCCC1
Calculated Properties
JChem
Acid pKa
12.286595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5687544
LogD (pH = 7.4)
2.5687492
Log P
2.5687547
Molar Refractivity
73.3131
Polarizability
26.926819
Polar Surface Area
66.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-2.79
Solubility (Water)
5.18e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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