(E)-3-(6-METHYLBENZO[D]OXAZOL-2-YL)ACRYLIC ACID

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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 YXYSWKINELDVJX-SNAWJCMRSA-N
Smiles Cc1ccc2nc(oc2c1)\C=C\C(=O)O
InChI
InChI=1S/C11H9NO3/c1-7-2-3-8-9(6-7)15-10(12-8)4-5-11(13)14/h2-6H,1H3,(H,13,14)/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9NO3
Molecular Weight 203.19
AlogP 2.35
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 63.33
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2295892
PubChem 71730588
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