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

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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 AYXHNZKIGFNHAQ-UHFFFAOYSA-N
Smiles CC1=CC(=O)Nc2cc(NC(=O)c3ccc(cc3)[N+](=O)[O-])ccc12
InChI
InChI=1S/C17H13N3O4/c1-10-8-16(21)19-15-9-12(4-7-14(10)15)18-17(22)11-2-5-13(6-3-11)20(23)24/h2-9H,1H3,(H,18,22)(H,19,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H13N3O4
Molecular Weight 323.3
AlogP 2.38
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 104.01
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2261756
PubChem 23996500
ZINC ZINC49471107
CONTENTS