N-(2-CHLORO-4-NITROPHENYL)-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 BAHGPVCYQCDDOO-UHFFFAOYSA-N
Smiles Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN3O6S/c1-8-2-4-10(7-13(8)17(20)21)24(22,23)15-12-5-3-9(16(18)19)6-11(12)14/h2-7,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10ClN3O6S
Molecular Weight 371.75
AlogP 3.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 146.19
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2285842
PubChem 13255243
SureChEMBL SCHEMBL397429
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