SENECIONINE N-OXIDE

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Synonyms
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 PLGBHVNNYDZWGZ-GPUZEBNTSA-N
Smiles C\C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25NO6
Molecular Weight 351.39
AlogP 1.0
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Polar Surface Area 89.9
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL471683
PubChem 5380876
CONTENTS