Metabolite 10-OH-clomipramine
- Name
- 10-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
- OVNBDHJPQNLBSY-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-16(17)19(23)12-14-8-9-15(20)13-18(14)22/h3-4,6-9,13,19,23H,5,10-12H2,1-2H3
- 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-9-ol
- SMILES
- [H]C1=C([H])C([H])=C2C(=C1[H])N(C1=C(C([H])=C([H])C(Cl)=C1[H])C([H])([H])C2([H])O)C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Clomipramine 10-OH-clomipramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.03116 predictedDeepCCS 1.0 (2019) [M+H]+ 178.85603 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.76172 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.141 mg/mL ALOGPS logP 3.83 ALOGPS logP 3.65 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 14.28 Chemaxon pKa (Strongest Basic) 9.2 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 96.93 m3·mol-1 Chemaxon Polarizability 36.42 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