N-(4-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-7-YL)-2,6-DINITROBENZAMIDE

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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 SNQPRRUUQXRWRJ-UHFFFAOYSA-N
Smiles CC1=CC(=O)Nc2cc(NC(=O)c3c(cccc3[N+](=O)[O-])[N+](=O)[O-])ccc12
InChI
InChI=1S/C17H12N4O6/c1-9-7-15(22)19-12-8-10(5-6-11(9)12)18-17(23)16-13(20(24)25)3-2-4-14(16)21(26)27/h2-8H,1H3,(H,18,23)(H,19,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12N4O6
Molecular Weight 368.3
AlogP 2.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 149.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2261757
PubChem 76333855
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