N'-(2-ETHOXY-3-((PYRROLIDIN-1-YL)METHYL)BENZYLIDENE)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 XTUPRDWGHAZPMG-HMAPJEAMSA-N
Smiles CCOc1c(CN2CCCC2)cccc1\C=N/NC(=O)c3ccncc3
InChI
InChI=1S/C20H24N4O2/c1-2-26-19-17(6-5-7-18(19)15-24-12-3-4-13-24)14-22-23-20(25)16-8-10-21-11-9-16/h5-11,14H,2-4,12-13,15H2,1H3,(H,23,25)/b22-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N4O2
Molecular Weight 352.43
AlogP 2.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 66.81
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2234919
PubChem 76318796
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