2'-AMINO-1-(2-BROMOETHYL)-2,5'-DIOXO-5'H-SPIRO[INDOLINE-3,4'-PYRANO[3,2-C]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 RTBOOFIABTVQJS-UHFFFAOYSA-N
Smiles NC1=C(C#N)C2(C(=O)N(CCBr)c3ccccc23)C4=C(O1)c5ccccc5OC4=O
InChI
InChI=1S/C22H14BrN3O4/c23-9-10-26-15-7-3-2-6-13(15)22(21(26)28)14(11-24)19(25)30-18-12-5-1-4-8-16(12)29-20(27)17(18)22/h1-8H,9-10,25H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H14BrN3O4
Molecular Weight 464.27
AlogP 2.29
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 105.65
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2298455
PubChem 76309628
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