4-HYDROXY-2-METHOXY-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

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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 YOZATHXJJPZWLM-UHFFFAOYSA-N
Smiles COC1Oc2ccccc2N(O)C1=O
InChI
InChI=1S/C9H9NO4/c1-13-9-8(11)10(12)6-4-2-3-5-7(6)14-9/h2-5,9,12H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9NO4
Molecular Weight 195.17
AlogP 0.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 59.0
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2269106
PubChem 150658
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