N2,N4-BIS(4-NITROPHENYL)-N6-(4-(4-NITROPHENYL)THIAZOL-2-YL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE

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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 DRXZPQQJAYIOHO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Nc2nc(Nc3ccc(cc3)[N+](=O)[O-])nc(Nc4nc(cs4)c5ccc(cc5)[N+](=O)[O-])n2)cc1
InChI
InChI=1S/C24H16N10O6S/c35-32(36)17-7-1-14(2-8-17)20-13-41-24(27-20)31-23-29-21(25-15-3-9-18(10-4-15)33(37)38)28-22(30-23)26-16-5-11-19(12-6-16)34(39)40/h1-13H,(H3,25,26,27,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16N10O6S
Molecular Weight 572.51
AlogP 6.79
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 253.34
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2237059
PubChem 76318994
CONTENTS