Metabolite 7-hydroxyamoxapine
- Name
- 7-hydroxyamoxapine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9Z11F654NR
- CAS number
- Not Available
- Weight
- Average: 329.781
Monoisotopic: 329.093104478 - Chemical Formula
- C17H16ClN3O2
- InChI Key
- MEUGUMOVYNSGEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2
- IUPAC Name
- 13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-ol
- SMILES
- OC1=CC2=C(C=C1)N=C(N1CCNCC1)C1=C(O2)C=CC(Cl)=C1
- Reactions
- Amoxapine 7-hydroxyamoxapine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.1379057 predictedDarkChem Lite v0.1.0 [M-H]- 174.81573 predictedDeepCCS 1.0 (2019) [M+H]+ 181.7612057 predictedDarkChem Lite v0.1.0 [M+H]+ 177.17372 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.0713057 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.8551 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060799
- ChemSpider
- 142472
- ChEBI
- 143288
- ZINC
- ZINC000006094127
- Wikipedia
- 7-Hydroxyamoxapine
- Predicted Properties
Property Value Source Water Solubility 0.233 mg/mL ALOGPS logP 2.67 ALOGPS logP 1.93 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.25 Chemaxon pKa (Strongest Basic) 8.96 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.09 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 91.8 m3·mol-1 Chemaxon Polarizability 33.76 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon