5-BROMO-1-((DIETHYLAMINO)METHYL)-3-(3-PHENETHYL-5-THIOXO-1H-1,2,4-TRIAZOL-4(5H)-YLIMINO)INDOLIN-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 JGRQRLVKGYLNRY-MEFGMAGPSA-N
Smiles CCN(CC)CN1C(=O)\C(=N/N2C(=S)NN=C2CCc3ccccc3)\c4cc(Br)ccc14
InChI
InChI=1S/C23H25BrN6OS/c1-3-28(4-2)15-29-19-12-11-17(24)14-18(19)21(22(29)31)27-30-20(25-26-23(30)32)13-10-16-8-6-5-7-9-16/h5-9,11-12,14H,3-4,10,13,15H2,1-2H3,(H,26,32)/b27-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25BrN6OS
Molecular Weight 513.45
AlogP 5.09
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 95.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2238241
PubChem 76322751
CONTENTS