Isoquinoline | SBID = 624 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 12.9 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 107.6 | ||
| Sum Formula: | C9H7N | ||
| M / g/mol: | 129.16 | ||
| Complexity: | 111.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: Isoquinoline
- Preferred Abbreviation: Isoquinoline
- IUPAC Name: isoquinoline
- CAS: 119-65-3
- CID: 8405
- InChiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
- InChi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
- CanoSmiles: C1=CC=C2C=NC=CC2=C1
- IsoSmiles: C1=CC=C2C=NC=CC2=C1
