N'-(3((DIPHENYLAMINO)-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 ZLBVWYYZOXKTOP-COEJQBHMSA-N
Smiles CCOc1c(CN(c2ccccc2)c3ccccc3)cccc1\C=N/NC(=O)c4ccncc4
InChI
InChI=1S/C28H26N4O2/c1-2-34-27-23(20-30-31-28(33)22-16-18-29-19-17-22)10-9-11-24(27)21-32(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-20H,2,21H2,1H3,(H,31,33)/b30-20-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N4O2
Molecular Weight 450.53
AlogP 5.2
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 66.82
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2234917
PubChem 76315153
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