N-(2-CHLORO-4-NITROPHENYL)-4-METHYLBENZENESULFONAMIDE

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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 PCQZDTRKWNZEFC-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClN2O4S/c1-9-2-5-11(6-3-9)21(19,20)15-13-7-4-10(16(17)18)8-12(13)14/h2-8,15H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11ClN2O4S
Molecular Weight 326.76
AlogP 3.36
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 100.37
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2272654
PubChem 4372539
SureChEMBL SCHEMBL3376788
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