N'-(1-P-TOLYLETHYLIDENE)BENZOHYDRAZIDE

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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 AWWXRFPQSOVNTR-GHRIWEEISA-N
Smiles C\C(=N/NC(=O)c1ccccc1)\c2ccc(C)cc2
InChI
InChI=1S/C16H16N2O/c1-12-8-10-14(11-9-12)13(2)17-18-16(19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)/b17-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N2O
Molecular Weight 252.31
AlogP 3.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 41.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 31.55
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 31.55

Cross References

Resources Reference
ChEMBL CHEMBL2238553
PubChem 5409960
ZINC ZINC12403656
CONTENTS