Metabolite 8-OH-clomipramine
- Name
- 8-OH-clomipramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 330.86
Monoisotopic: 330.1498911 - Chemical Formula
- C19H23ClN2O
- InChI Key
- INPXEQNHQVLPFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23ClN2O/c1-21(2)11-4-12-22-17-5-3-6-19(23)16(17)10-8-14-7-9-15(20)13-18(14)22/h3,5-7,9,13,23H,4,8,10-12H2,1-2H3
- IUPAC Name
- 14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-7-ol
- SMILES
- [H]C1=C([H])C(O)=C2C(=C1[H])N(C1=C(C([H])=C([H])C(Cl)=C1[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Clomipramine 8-OH-clomipramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.26892 predictedDeepCCS 1.0 (2019) [M+H]+ 178.97815 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.07896 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 118331
- Predicted Properties
Property Value Source Water Solubility 0.104 mg/mL ALOGPS logP 4.44 ALOGPS logP 4.19 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 10.01 Chemaxon pKa (Strongest Basic) 9.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.71 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 97.39 m3·mol-1 Chemaxon Polarizability 36.45 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