N'-(3-((DIBUTYLAMINO)METHYL)-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 URVUXOSIBRHFJC-ITYLOYPMSA-N
Smiles CCCCN(CCCC)Cc1cccc(\C=N/NC(=O)c2ccncc2)c1OCC
InChI
InChI=1S/C24H34N4O2/c1-4-7-16-28(17-8-5-2)19-22-11-9-10-21(23(22)30-6-3)18-26-27-24(29)20-12-14-25-15-13-20/h9-15,18H,4-8,16-17,19H2,1-3H3,(H,27,29)/b26-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34N4O2
Molecular Weight 410.55
AlogP 4.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 66.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2234916
PubChem 76322462
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