2-OXO-2H-CHROMENE-7-CARBALDEHYDE OXIME

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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 DHLZAIWLWKDPJH-IZZDOVSWSA-N
Smiles O\N=C\c1ccc2C=CC(=O)Oc2c1
InChI
InChI=1S/C10H7NO3/c12-10-4-3-8-2-1-7(6-11-13)5-9(8)14-10/h1-6,13H/b11-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7NO3
Molecular Weight 189.17
AlogP 1.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 58.89
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 78.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 78.6

Cross References

Resources Reference
ChEMBL CHEMBL157778
PubChem 10375234
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