Metabolite (E)-2-hydroxy-N-desmethyldoxepin
- Name
- (E)-2-hydroxy-N-desmethyldoxepin
- Description
- Not Available
- Structure
-
Structure for (E)-2-hydroxy-N-desmethyldoxepin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
-
Average: 281.349
Monoisotopic: 281.141578857 - Chemical Formula
- C18H19NO2
- InChI Key
- LUWRONBNZDYVBL-FRKPEAEDSA-N
- InChI
-
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7+
- IUPAC Name
-
(2E)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol
- SMILES
-
CNCC\C=C1/C2=C(COC3=C1C=C(O)C=C3)C=CC=C2
- Reactions
- External Links
-
- Human Metabolome Database
- HMDB0060699
- ChemSpider
- 30778579
- ChEBI
- 174002
- ZINC
- ZINC000095618601
- Predicted Properties
-
Property Value Source Water Solubility 0.00982 mg/mL ALOGPS logP 3.39 ALOGPS logP 2.25 ChemAxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.7 ChemAxon pKa (Strongest Basic) 10.55 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 41.49 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 94.93 m3·mol-1 ChemAxon Polarizability 31.82 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon
