Metabolite Hydralazine acetone hydrazone
- Name
- Hydralazine acetone hydrazone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 200.2398
Monoisotopic: 200.106196404 - Chemical Formula
- C11H12N4
- InChI Key
- AKFJXINWDQGPHO-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12N4/c1-8(2)13-15-11-10-6-4-3-5-9(10)7-12-14-11/h3-7H,1-2H3,(H,14,15)
- IUPAC Name
- 1-[2-(propan-2-ylidene)hydrazin-1-yl]phthalazine
- SMILES
- CC(C)=NNC1=NN=CC2=C1C=CC=C2
- Reactions
- Hydralazine Hydralazine acetone hydrazone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.0814236 predictedDarkChem Lite v0.1.0 [M-H]- 152.6041236 predictedDarkChem Lite v0.1.0 [M-H]- 139.17058 predictedDeepCCS 1.0 (2019) [M+H]+ 153.4930236 predictedDarkChem Lite v0.1.0 [M+H]+ 153.9035236 predictedDarkChem Lite v0.1.0 [M+H]+ 141.59412 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.6004236 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.6071236 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.06169 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060606
- ChemSpider
- 38114
- ChEBI
- 172081
- ZINC
- ZINC000022046874
- Predicted Properties
Property Value Source Water Solubility 0.112 mg/mL ALOGPS logP 2.12 ALOGPS logP 1.61 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 13.34 Chemaxon pKa (Strongest Basic) 4.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 50.17 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.4 m3·mol-1 Chemaxon Polarizability 21.69 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