N'-CYCLOHEPTYLIDENEISONICOTINOHYDRAZIDE

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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 GPPOWELDCJJAIZ-UHFFFAOYSA-N
Smiles O=C(NN=C1CCCCCC1)c2ccncc2
InChI
InChI=1S/C13H17N3O/c17-13(11-7-9-14-10-8-11)16-15-12-5-3-1-2-4-6-12/h7-10H,1-6H2,(H,16,17)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O
Molecular Weight 231.29
AlogP 1.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 54.35
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL1479758
PubChem 27527
ZINC ZINC05380409
CONTENTS