Metabolite (E)-2-hydroxydoxepin
- Name
- (E)-2-hydroxydoxepin
- Description
- Not Available
- Structure
Structure for (E)-2-hydroxydoxepin
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 295.3755
Monoisotopic: 295.157228921 - Chemical Formula
- C19H21NO2
- InChI Key
- GRQPGTWGEQWMMM-IUXPMGMMSA-N
- InChI
- InChI=1S/C19H21NO2/c1-20(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(21)12-18(17)19/h3-4,6-10,12,21H,5,11,13H2,1-2H3/b17-8-
- IUPAC Name
- (2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-5-ol
- SMILES
- CN(C)CC\C=C1/C2=CC(O)=CC=C2OCC2=C1C=CC=C2
- Reactions
- External Links
- Human Metabolome Database
- HMDB0060630
- ChemSpider
- 30778576
- Predicted Properties
Property Value Source Water Solubility 0.129 mg/mL ALOGPS logP 3.84 ALOGPS logP 2.94 ChemAxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.07 ChemAxon pKa (Strongest Basic) 9.47 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 32.7 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 100.23 m3·mol-1 ChemAxon Polarizability 33.67 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon