N'-(2-ETHOXYBENZYLIDENE)ISONICOTINOHYDRAZIDE

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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 WAFHBRSLNGYCQP-BOPFTXTBSA-N
Smiles CCOc1ccccc1\C=N/NC(=O)c2ccncc2
InChI
InChI=1S/C15H15N3O2/c1-2-20-14-6-4-3-5-13(14)11-17-18-15(19)12-7-9-16-10-8-12/h3-11H,2H2,1H3,(H,18,19)/b17-11-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H15N3O2
Molecular Weight 269.3
AlogP 1.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 63.58
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2234912
PubChem 5393993
CONTENTS