ETHYL 3-(5-(ALLYLOXY)-4-CHLORO-2-FLUOROPHENYL)-7-(METHYLTHIO)-4-OXO-3,4-DIHYDROPYRAZOLO[5,1-D][1,2,3,5]TETRAZINE-8-CARBOXYLATE

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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 ZVBTYSOTHYKLJH-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(SC)nn2C(=O)N(N=Nc12)c3cc(OCC=C)c(Cl)cc3F
InChI
InChI=1S/C17H15ClFN5O4S/c1-4-6-28-12-8-11(10(19)7-9(12)18)23-17(26)24-14(20-22-23)13(15(21-24)29-3)16(25)27-5-2/h4,7-8H,1,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H15ClFN5O4S
Molecular Weight 439.85
AlogP 5.51
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 123.68
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2253528
PubChem 16108180
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