N'-(2-ETHOXY-3-((4-METHYLPIPERAZIN-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 QRHSOLJOXBQSAM-HAHDFKILSA-N
Smiles CCOc1c(CN2CCN(C)CC2)cccc1\C=N/NC(=O)c3ccncc3
InChI
InChI=1S/C21H27N5O2/c1-3-28-20-18(15-23-24-21(27)17-7-9-22-10-8-17)5-4-6-19(20)16-26-13-11-25(2)12-14-26/h4-10,15H,3,11-14,16H2,1-2H3,(H,24,27)/b23-15-

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27N5O2
Molecular Weight 381.47
AlogP 1.9
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 70.06
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2234922
PubChem 76318797
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