HELIOTRINE 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 QSTHEUSPIBEICI-MCAMCBDESA-N
Smiles CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12
InChI
InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H27NO6
Molecular Weight 329.39
AlogP -0.2
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 93.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2289736
PubChem 5355258
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