N-(6-(BUTYLTHIO)PYRIDAZIN-3-YLCARBAMOYL)-2,6-DIFLUOROBENZAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key BXJGFUNBLLSTJY-UHFFFAOYSA-N
Smiles CCCCSc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)nn1
InChI
InChI=1S/C16H16F2N4O2S/c1-2-3-9-25-13-8-7-12(21-22-13)19-16(24)20-15(23)14-10(17)5-4-6-11(14)18/h4-8H,2-3,9H2,1H3,(H2,19,20,21,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16F2N4O2S
Molecular Weight 366.39
AlogP 4.14
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 109.28
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2229726
PubChem 44205359
CONTENTS