CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Off-white needles from methylene chloride/hexane |
|---|---|
| Melting Point | 119 °C |
| Solubility | Practically insoluble in water |
| Collision Cross Section | 146.4 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
COMPUTED DESCRIPTORS
| Molecular Weight | 246.21 g/mol |
|---|---|
| XLogP3 | 2.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 246.05282342 g/mol |
| Monoisotopic Mass | 246.05282342 g/mol |
| Topological Polar Surface Area | 57.9 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 366 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Pimpinellin is a furanocoumarin.