Metabolite Phthalazine
- Name
- Phthalazine
- Description
- Not Available
- Structure
Structure for Phthalazine
- Synonyms
- Not Available
- UNII
- 91Y28DM24N
- CAS number
- Not Available
- Weight
- Average: 130.15
Monoisotopic: 130.053098201 - Chemical Formula
- C8H6N2
- InChI Key
- LFSXCDWNBUNEEM-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
- IUPAC Name
- phthalazine
- SMILES
- C1=CC=C2C=NN=CC2=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.135519 predictedDarkChem Lite v0.1.0 [M-H]- 124.37541 predictedDeepCCS 1.0 (2019) [M+H]+ 123.120319 predictedDarkChem Lite v0.1.0 [M+H]+ 127.5105 predictedDeepCCS 1.0 (2019) [M+Na]+ 136.54701 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8852
- ChEBI
- 36597
- ChEMBL
- CHEMBL1650268
- ZINC
- ZINC000000404458
- PDBe Ligand
- 4FT
- Wikipedia
- Phthalazine
- Predicted Properties
Property Value Source Water Solubility 3.76 mg/mL ALOGPS logP 0.77 ALOGPS logP 0.77 Chemaxon logS -1.5 ALOGPS pKa (Strongest Basic) 2.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 25.78 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 40.21 m3·mol-1 Chemaxon Polarizability 13.11 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon