N,N'-BIS-1,1-DIOXOBENZO[D]ISOTHIAZOL-3-YLBENZENE-1,3-DIAMINE

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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 HUQIMGCIVIJFPG-UHFFFAOYSA-N
Smiles O=S1(=O)N=C(Nc2cccc(NC3=NS(=O)(=O)c4ccccc34)c2)c5ccccc15
InChI
InChI=1S/C20H14N4O4S2/c25-29(26)17-10-3-1-8-15(17)19(23-29)21-13-6-5-7-14(12-13)22-20-16-9-2-4-11-18(16)30(27,28)24-20/h1-12H,(H,21,23)(H,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14N4O4S2
Molecular Weight 438.48
AlogP 1.27
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 133.82
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2260257
PubChem 76312027
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