N-[(4-CHLOROPHENYL)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 BXIULKVAMBCUPT-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)NNC(=O)COc2ccc3C(=CC(=O)Oc3c2)Cl
InChI
InChI=1S/C18H15ClN2O6S/c1-11-2-5-13(6-3-11)28(24,25)21-20-17(22)10-26-12-4-7-14-15(19)9-18(23)27-16(14)8-12/h2-9,21H,10H2,1H3,(H,20,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15ClN2O6S
Molecular Weight 422.84
AlogP 2.33
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 CHEMBL2237132
PubChem 76319002
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