N'-(BUT-2-ENYLIDENE)ISONICOTINOHYDRAZIDE

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Molecule Category Free-form
UNII C4DT7VL6FU
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 YLWYNCPRXFCNLQ-WYIUXTECSA-N
Smiles C\C=C\C=N\NC(=O)c1ccncc1
InChI
InChI=1S/C10H11N3O/c1-2-3-6-12-13-10(14)9-4-7-11-8-5-9/h2-8H,1H3,(H,13,14)/b3-2+,12-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N3O
Molecular Weight 189.21
AlogP 0.86
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.35
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL574011
FDA SRS C4DT7VL6FU
PubChem 5369886
SureChEMBL SCHEMBL2109838
ZINC ZINC01994638
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