N-(1,2-DIHYDRO-1,2-DIOXONAPHTHALEN-4-YL)ACETAMIDE

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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 CMTPNWADPOIQKE-UHFFFAOYSA-N
Smiles CC(=O)NC1=CC(=O)C(=O)c2ccccc12
InChI
InChI=1S/C12H9NO3/c1-7(14)13-10-6-11(15)12(16)9-5-3-2-4-8(9)10/h2-6H,1H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9NO3
Molecular Weight 215.2
AlogP 0.57
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.24
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2296223
PubChem 14856697
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