2-(4-ETHOXYPHENYLAMINO)-N'-(4-NITROBENZYLIDENE)ACETOHYDRAZIDE

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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 GAZIMXCAWIFXBZ-YBFXNURJSA-N
Smiles CCOc1ccc(NCC(=O)N\N=C\c2ccc(cc2)[N+](=O)[O-])cc1
InChI
InChI=1S/C17H18N4O4/c1-2-25-16-9-5-14(6-10-16)18-12-17(22)20-19-11-13-3-7-15(8-4-13)21(23)24/h3-11,18H,2,12H2,1H3,(H,20,22)/b19-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18N4O4
Molecular Weight 342.35
AlogP 2.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 108.54
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2238459
PubChem 9557250
ZINC ZINC00252264
CONTENTS