1-methyl-9H-pyrido[3,4-b]indole | SBID = 2629 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 28.7 | ||
| Ertl TPSA/Å2: | 28.68 | ||
| Hydrophilicity (PubChem XLogP): | 3.6 | ||
| Hydrophilicity (Cheng XLogP3): | 3.1 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| 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: | 148.0 | ||
| Sum Formula: | C12H10N2 | ||
| M / g/mol: | 182.22 | ||
| Complexity: | 216.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: typical guest
- Name: 1-methyl-9H-pyrido[3,4-b]indole
- Preferred Abbreviation: Harmane
- IUPAC Name: 1-methyl-9H-pyrido[3,4-b]indole
- CAS:
- CID: 5281404
- InChiKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
- InChi: InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
- CanoSmiles: CC1=NC=CC2=C1NC3=CC=CC=C23
- IsoSmiles: CC1=NC=CC2=C1NC3=CC=CC=C23
