Metabolite Hydroxylated N-acetyl desmethyl frovatriptan
- Name
- Hydroxylated N-acetyl desmethyl frovatriptan
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 289.3297
Monoisotopic: 289.142641489 - Chemical Formula
- C15H19N3O3
- InChI Key
- CDCOGHQILPZANE-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)
- IUPAC Name
- 3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide
- SMILES
- CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O
- Reactions
- Frovatriptan Hydroxylated N-acetyl desmethyl frovatriptan
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.8430069 predictedDarkChem Lite v0.1.0 [M-H]- 163.85289 predictedDeepCCS 1.0 (2019) [M+H]+ 177.4552069 predictedDarkChem Lite v0.1.0 [M+H]+ 166.21089 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.6330069 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.619 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061151
- ChemSpider
- 35031857
- ChEBI
- 169696
- Predicted Properties
Property Value Source Water Solubility 0.571 mg/mL ALOGPS logP 0.9 ALOGPS logP -0.36 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 9.46 Chemaxon pKa (Strongest Basic) 3.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 104.45 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 79.6 m3·mol-1 Chemaxon Polarizability 31.19 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon