Histamine | SBID = 322 | Compound |
Structure
Molecular Properties
| Interactions: | 11 | ||
| PubChem TPSA/Å2: | 54.7 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 88.8 | ||
| Sum Formula: | C5H9N3 | ||
| M / g/mol: | 111.148 | ||
| Complexity: | 64.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: neurotransmitter, aromatic, drug, typical guest
- Name: Histamine
- Preferred Abbreviation: Histamine
- IUPAC Name: 2-(1H-imidazol-5-yl)ethanamine
- CAS: 51-45-6
- CID: 774
- InChiKey: NTYJJOPFIAHURM-UHFFFAOYSA-N
- InChi: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
- CanoSmiles: C1=C(NC=N1)CCN
- IsoSmiles: C1=C(NC=N1)CCN
