N'-(4-BROMOBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE

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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 SWXAGHDKCVQIAL-LPYMAVHISA-N
Smiles Cc1ccc(C)n1c2ccc(cc2)C(=O)N\N=C\c3ccc(Br)cc3
InChI
InChI=1S/C20H18BrN3O/c1-14-3-4-15(2)24(14)19-11-7-17(8-12-19)20(25)23-22-13-16-5-9-18(21)10-6-16/h3-13H,1-2H3,(H,23,25)/b22-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18BrN3O
Molecular Weight 396.28
AlogP 4.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.39
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2281723
PubChem 76330754
CONTENTS