N-(2-CHLORO-4,6-DINITROPHENYL)-4-METHYL-3-NITROBENZENESULFONAMIDE

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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 DASZOTSCLAWOMZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H9ClN4O8S/c1-7-2-3-9(6-11(7)17(21)22)27(25,26)15-13-10(14)4-8(16(19)20)5-12(13)18(23)24/h2-6,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9ClN4O8S
Molecular Weight 416.75
AlogP 3.15
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 192.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2289626
PubChem 76323957
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