N-[(4-BROMOPHENYL)SULFONYL]-2-[(4-METHYL-2-OXO-2HCHROMEN-7-YL)OXY]ACETOHYDRAZIDE

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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 MDUXTNDTGOKHMQ-UHFFFAOYSA-N
Smiles CC1=CC(=O)Oc2cc(OCC(=O)NNS(=O)(=O)c3ccc(Br)cc3)ccc12
InChI
InChI=1S/C18H15BrN2O6S/c1-11-8-18(23)27-16-9-13(4-7-15(11)16)26-10-17(22)20-21-28(24,25)14-5-2-12(19)3-6-14/h2-9,21H,10H2,1H3,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15BrN2O6S
Molecular Weight 467.29
AlogP 2.67
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 119.18
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2237133
PubChem 76322646
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