CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 172.2 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 311.4 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 311.15214353 g/mol |
| Monoisotopic Mass | 311.15214353 g/mol |
| Topological Polar Surface Area | 30.9 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 585 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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
Thebaine is a morphinane alkaloid and an organic heteropentacyclic compound. It is functionally related to an oripavine. It is a conjugate base of a thebaine(1+).