N-(4-BROMOPHENYL)-2-(1-PHENYLETHYLIDENE)HYDRAZINECARBOXAMIDE

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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 WOKXGNUYHHLSHA-WOJGMQOQSA-N
Smiles C\C(=N/NC(=O)Nc1ccc(Br)cc1)\c2ccccc2
InChI
InChI=1S/C15H14BrN3O/c1-11(12-5-3-2-4-6-12)18-19-15(20)17-14-9-7-13(16)8-10-14/h2-10H,1H3,(H2,17,19,20)/b18-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14BrN3O
Molecular Weight 332.2
AlogP 3.32
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 53.49
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2282348
PubChem 9572393
CONTENTS