2-AMINO-7,7-BIS(2-BROMOETHYL)-1'-METHYL-2',5-DIOXO-5,6,7,8-TETRAHYDROSPIRO[CHROMENE-4,3'-INDOLINE]-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 OTAWVSMQTRVYLT-UHFFFAOYSA-N
Smiles CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(CCBr)(CCBr)C3)C#N)c4ccccc14
InChI
InChI=1S/C22H21Br2N3O3/c1-27-15-5-3-2-4-13(15)22(20(27)29)14(12-25)19(26)30-17-11-21(6-8-23,7-9-24)10-16(28)18(17)22/h2-5H,6-11,26H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21Br2N3O3
Molecular Weight 535.23
AlogP 2.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 96.42
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2298623
PubChem 76335050
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