Metabolite desmethyl frovatriptan
- Name
- desmethyl frovatriptan
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- L1BW3Q7DKQ
- CAS number
- Not Available
- Weight
- Average: 245.3202
Monoisotopic: 245.152812245 - Chemical Formula
- C14H19N3O
- InChI Key
- FPYHQGKIVXULKF-DDWIOCJRSA-N
- InChI
- InChI=1S/C13H15N3O.CH4/c14-8-2-4-12-10(6-8)9-5-7(13(15)17)1-3-11(9)16-12;/h1,3,5,8,16H,2,4,6,14H2,(H2,15,17);1H4/t8-;/m1./s1
- IUPAC Name
- (3R)-3-amino-2,3,4,9-tetrahydro-1H-carbazole-6-carboximidic acid; methane
- SMILES
- C.N[C@@H]1CCC2=C(C1)C1=C(N2)C=CC(=C1)C(O)=N
- Reactions
- Frovatriptan desmethyl frovatriptan
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.8597742 predictedDarkChem Lite v0.1.0 [M-H]- 156.08347 predictedDeepCCS 1.0 (2019) [M+H]+ 163.2284742 predictedDarkChem Lite v0.1.0 [M+H]+ 158.44145 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.8519742 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.83281 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060815
- ChemSpider
- 35031795
- Predicted Properties
Property Value Source Water Solubility 0.131 mg/mL ALOGPS logP 1.02 ALOGPS logP -0.048 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 8.77 Chemaxon pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 85.89 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 78 m3·mol-1 Chemaxon Polarizability 25.66 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