HEPTYLHYDROXYQUINOLINE N-OXIDE

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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 OVDWDMDQISRXPY-UHFFFAOYSA-N
Smiles CCCCCCCc1cc2ccccc2[n+]([O-])c1O
InChI
InChI=1S/C16H21NO2/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)17(19)16(14)18/h7-9,11-12,18H,2-6,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21NO2
Molecular Weight 259.34
AlogP 4.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 45.69
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 7079.46 - - 80

Cross References

Resources Reference
ChEMBL CHEMBL2273098
SureChEMBL SCHEMBL11387035
CONTENTS