N-(2-METHOXY-5-NITROPHENYL)-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 PXIIDHBNJKCZFB-UHFFFAOYSA-N
Smiles COc1ccc(cc1NS(=O)(=O)c2cccc(c2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H11N3O7S/c1-23-13-6-5-10(16(19)20)8-12(13)14-24(21,22)11-4-2-3-9(7-11)15(17)18/h2-8,14H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3O7S
Molecular Weight 353.31
AlogP 2.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 155.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2289638
PubChem 306200
ZINC ZINC05008007
CONTENTS