4-(1-ALLYL-6-METHOXY-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4H-BENZO[G]CHROMENE-3-CARBONITRILE

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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 YQYRGKYECVODTI-UHFFFAOYSA-N
Smiles COc1ccc2N(CC=C)C(=O)C(=Cc2c1)C3C(=C(N)OC4=C3C(=O)c5ccccc5C4=O)C#N
InChI
InChI=1S/C27H19N3O5/c1-3-10-30-20-9-8-15(34-2)11-14(20)12-18(27(30)33)21-19(13-28)26(29)35-25-22(21)23(31)16-6-4-5-7-17(16)24(25)32/h3-9,11-12,21H,1,10,29H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H19N3O5
Molecular Weight 465.46
AlogP 2.64
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 122.71
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2297831
PubChem 76327704
CONTENTS