4-Bromoadamantane-1-carboxylic acid | SBID = 1037 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 37.3 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.3 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 2.0 | ||
| 3D Volume/Å3: | 161.9 | ||
| Sum Formula: | C11H15BrO2 | ||
| M / g/mol: | 259.14 | ||
| Complexity: | 273.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: typical guest
- Name: 4-Bromoadamantane-1-carboxylic acid
- Preferred Abbreviation: 4-Bromoadamantane-1-carboxylic acid
- IUPAC Name: 4-bromoadamantane-1-carboxylic acid
- CAS: 91466-20-5
- CID: 12598766
- InChiKey: DCGSZZQISZHRAV-UHFFFAOYSA-N
- InChi: InChI=1S/C11H15BrO2/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-9H,1-5H2,(H,13,14)
- CanoSmiles: C1C2CC3CC(C2)(CC1C3Br)C(=O)O
- IsoSmiles: C1C2CC3CC(C2)(CC1C3Br)C(=O)O
