Metabolite ID11614
- Name
- ID11614
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 219.306
Monoisotopic: 219.083018121 - Chemical Formula
- C11H13N3S
- InChI Key
- KRDOFMHJLWKXIU-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2
- IUPAC Name
- 3-(piperazin-1-yl)-1,2-benzothiazole
- SMILES
- C1CN(CCN1)C1=NSC2=C1C=CC=C2
- Reactions
- Lurasidone ID11614
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.3302595 predictedDarkChem Lite v0.1.0 [M-H]- 148.6761595 predictedDarkChem Lite v0.1.0 [M-H]- 148.1631595 predictedDarkChem Lite v0.1.0 [M-H]- 148.3302595 predictedDarkChem Lite v0.1.0 [M-H]- 148.6761595 predictedDarkChem Lite v0.1.0 [M-H]- 148.1631595 predictedDarkChem Lite v0.1.0 [M-H]- 139.55273 predictedDeepCCS 1.0 (2019) [M-H]- 139.55273 predictedDeepCCS 1.0 (2019) [M+H]+ 149.0162595 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1984595 predictedDarkChem Lite v0.1.0 [M+H]+ 149.2976595 predictedDarkChem Lite v0.1.0 [M+H]+ 149.0162595 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1984595 predictedDarkChem Lite v0.1.0 [M+H]+ 149.2976595 predictedDarkChem Lite v0.1.0 [M+H]+ 142.06798 predictedDeepCCS 1.0 (2019) [M+H]+ 142.06798 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.0106595 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.9398595 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.0021595 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.0106595 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.9398595 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.0021595 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.82448 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.82448 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060827
- ChemSpider
- 2052573
- BindingDB
- 50007695
- ChEMBL
- CHEMBL1154
- ZINC
- ZINC000002568290
- Predicted Properties
Property Value Source Water Solubility 0.253 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.21 Chemaxon logS -2.9 ALOGPS pKa (Strongest Basic) 8.71 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 28.16 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 63.73 m3·mol-1 Chemaxon Polarizability 23.91 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