3-BROMO-7-METHOXY-4-{[(4-METHYL-2-OXO-2H-CHROMEN-7-YL)AMINO]METHYL}-2H-CHROMEN-2-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 NANFIQVJPULJKE-UHFFFAOYSA-N
Smiles COc1ccc2C(=C(Br)C(=O)Oc2c1)CNc3ccc4C(=CC(=O)Oc4c3)C
InChI
InChI=1S/C21H16BrNO5/c1-11-7-19(24)27-17-8-12(3-5-14(11)17)23-10-16-15-6-4-13(26-2)9-18(15)28-21(25)20(16)22/h3-9,23H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16BrNO5
Molecular Weight 442.26
AlogP 4.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 73.86
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2237128
PubChem 76311758
CONTENTS