4-CHLORO-5-(1-METHYL-1H-INDOL-3-YL)OXAZOLE

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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 FOFYTQJLRICWMG-UHFFFAOYSA-N
Smiles Cn1cc(c2ocnc2Cl)c3ccccc13
InChI
InChI=1S/C12H9ClN2O/c1-15-6-9(11-12(13)14-7-16-11)8-4-2-3-5-10(8)15/h2-7H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9ClN2O
Molecular Weight 232.67
AlogP 2.91
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 30.96
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2252887
PubChem 60166902
CONTENTS