CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 139.2 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
|---|---|
| Kovats Retention Index | 1417.5 1393.5 |
COMPUTED DESCRIPTORS
| Molecular Weight | 177.24 g/mol |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 177.115364102 g/mol |
| Monoisotopic Mass | 177.115364102 g/mol |
| Topological Polar Surface Area | 29.1 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 162 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |