JACOBINE N-OXIDE

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

Structure

InChI Key NKRQJWQYBNTAEV-SAJQNFQWSA-N
Smiles C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3(=O)CC[C@@H](OC1=O)[C@@H]23
InChI
InChI=1S/C18H25NO7/c1-10-8-18(11(2)26-18)16(21)25-13-5-7-19(23)6-4-12(14(13)19)9-24-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+,19?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H25NO7
Molecular Weight 367.16
AlogP 0.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Polar Surface Area 108.42
Heavy Atoms 26.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 132282048
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