6-BROMO-3-(4-(3-CHLORO-2-(4-HYDROXYPHENYL)-4-OXOAZETIDIN-1-YL)PHENYL)-2-(2-(2,6-DICHLOROPHENYLAMINO)BENZYL)QUINAZOLIN-4(3H)-ONE

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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 ATOREEIPCPXFIJ-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
InChI
InChI=1S/C36H24BrCl3N4O3/c37-22-10-17-30-26(19-22)35(46)43(31(41-30)18-21-4-1-2-7-29(21)42-33-27(38)5-3-6-28(33)39)23-11-13-24(14-12-23)44-34(32(40)36(44)47)20-8-15-25(45)16-9-20/h1-17,19,32,34,42,45H,18H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H24BrCl3N4O3
Molecular Weight 746.86
AlogP 9.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 85.24
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2234304
PubChem 76333265
CONTENTS