5-HYDROXYIMIDACLOPRID

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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 MATMQDMQFSFQHB-UHFFFAOYSA-N
Smiles OC1CN\C(=N/[N+](=O)[O-])\N1Cc2ccc(Cl)nc2
InChI
InChI=1S/C9H10ClN5O3/c10-7-2-1-6(3-11-7)5-14-8(16)4-12-9(14)13-15(17)18/h1-3,8,16H,4-5H2,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10ClN5O3
Molecular Weight 271.66
AlogP 2.62
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 106.57
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2269515
PubChem 19417551
SureChEMBL SCHEMBL8966106
CONTENTS