4-(1-ALLYL-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 CAOWAVHTPWKVTL-UHFFFAOYSA-N
Smiles NC1=C(C#N)C(C2=Cc3ccccc3N(CC=C)C2=O)C4=C(O1)C(=O)c5ccccc5C4=O
InChI
InChI=1S/C26H17N3O4/c1-2-11-29-19-10-6-3-7-14(19)12-17(26(29)32)20-18(13-27)25(28)33-24-21(20)22(30)15-8-4-5-9-16(15)23(24)31/h2-10,12,20H,1,11,28H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H17N3O4
Molecular Weight 435.43
AlogP 2.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 113.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2297829
PubChem 71731341
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