(Z)-2-HYDROXY-N'-(7-IODO-2-OXOINDOLIN-3-YLIDENE)BENZOHYDRAZIDE

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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 QUIRMUQRVGYUPH-UHFFFAOYSA-N
Smiles Oc1ccccc1C(=O)N\N=C\2/C(=O)Nc3c(I)cccc23
InChI
InChI=1S/C15H10IN3O3/c16-10-6-3-5-9-12(10)17-15(22)13(9)18-19-14(21)8-4-1-2-7-11(8)20/h1-7,20H,(H,19,21)(H,17,18,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10IN3O3
Molecular Weight 407.16
AlogP 2.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 90.79
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Arabidopsis thaliana
- - - - 95
Brassica rapa subsp. oleifera
- - - - 0-25

Cross References

Resources Reference
ChEMBL CHEMBL2228479
PubChem 54589723
CONTENTS