N-[1-(PHENYL)PROPENYLIDINE]-4-FLUOROBENZOHYDRAZIDE

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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 WOZIOOGQXUFZLT-OBGWFSINSA-N
Smiles CC\C(=N/NC(=O)c1ccc(F)cc1)\c2ccccc2
InChI
InChI=1S/C16H15FN2O/c1-2-15(12-6-4-3-5-7-12)18-19-16(20)13-8-10-14(17)11-9-13/h3-11H,2H2,1H3,(H,19,20)/b18-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15FN2O
Molecular Weight 270.3
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 41.46
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mycobacterium tuberculosis H37Rv
- - - - 53

Cross References

Resources Reference
ChEMBL CHEMBL2262995
PubChem 9665164
ZINC ZINC00254147
CONTENTS