ECHIMIDINE N-OXIDE

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Keyword(s): Drinking Water Chemicals ; Natural Toxins
Molecule Category Free-form

Structure

InChI Key KDJGEXAPDZNXSD-KCFAIRMISA-N
Smiles C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
InChI
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H31NO8
Molecular Weight 413.2
AlogP 0.32
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 136.35
Heavy Atoms 29.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 76334042
ChemSpider 31146616.0
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