MONOCROTALINE 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 LHVAZUAALQTANZ-ANYXPJNNSA-N
Smiles C[C@H]1C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
InChI
InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23NO7
Molecular Weight 341.36
AlogP -0.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Polar Surface Area 110.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL469442
PubChem 21586627
CONTENTS