ISONICOTINIC ACID [1-(2,4-DICHLORO-PHENYL)-ETHYLIDENE]-HYDRAZIDE

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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 INEJWFGCUZUZNO-GIJQJNRQSA-N
Smiles C\C(=N/NC(=O)c1ccncc1)\c2ccc(Cl)cc2Cl
InChI
InChI=1S/C14H11Cl2N3O/c1-9(12-3-2-11(15)8-13(12)16)18-19-14(20)10-4-6-17-7-5-10/h2-8H,1H3,(H,19,20)/b18-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Cl2N3O
Molecular Weight 308.16
AlogP 2.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2261888
PubChem 6941499
SureChEMBL SCHEMBL2988098
ZINC ZINC13533955
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