7'-AMINO-1-(4-BROMOBUTYL)-2,2'-DIOXO-4'-THIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-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 WGRAHBGFFAATPT-UHFFFAOYSA-N
Smiles NC1=C(C#N)C2(C(=O)N(CCCCBr)c3ccccc23)C4=C(NC(=O)NC4=S)O1
InChI
InChI=1S/C19H16BrN5O3S/c20-7-3-4-8-25-12-6-2-1-5-10(12)19(17(25)26)11(9-21)14(22)28-15-13(19)16(29)24-18(27)23-15/h1-2,5-6H,3-4,7-8,22H2,(H2,23,24,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16BrN5O3S
Molecular Weight 474.33
AlogP 1.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 152.57
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2298450
PubChem 76335022
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