Metabolite Hydrazinophthalazinone
- Name
- Hydrazinophthalazinone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 176.179
Monoisotopic: 176.069810894 - Chemical Formula
- C8H8N4O
- InChI Key
- GSXANHNUSCYGEW-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H8N4O/c9-10-7-5-3-1-2-4-6(5)8(13)12-11-7/h1-4H,9H2,(H,10,11)(H,12,13)
- IUPAC Name
- 4-hydrazinyl-1,2-dihydrophthalazin-1-one
- SMILES
- NNC1=NNC(=O)C2=CC=CC=C12
- Reactions
- Hydralazine Hydrazinophthalazinone
- Hydrazinophthalazinone Acetylhydrazinophthalazinone
- Hydralazine Hydrazinophthalazinone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.5521055 predictedDarkChem Lite v0.1.0 [M-H]- 134.92998 predictedDeepCCS 1.0 (2019) [M+H]+ 139.9214055 predictedDarkChem Lite v0.1.0 [M+H]+ 138.75731 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.8182055 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.96558 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 146136
- ZINC
- ZINC000003947350
- Predicted Properties
Property Value Source Water Solubility 1.13 mg/mL ALOGPS logP 0.27 ALOGPS logP -0.046 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 9.82 Chemaxon pKa (Strongest Basic) 4.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 79.51 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 59.77 m3·mol-1 Chemaxon Polarizability 17.01 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon