Hidrachine A
PubChem CID: 15519707
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hidrachine A, HYDRACHINE A, CHEMBL470278, 3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(4R,9S,9aR)-9-hydroxy-2-oxo-1,3,4,6,7,8,9,9a-octahydroquinolizin-4-yl]quinazolin-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C17H19N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AYAIVALJKWTZJV-OWCLPIDISA-N |
| Fcsp3 | 0.4705882352941176 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Hidrachine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.143 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 313.143 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1032525304347827 |
| Inchi | InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2/t14-,15+,16-/m1/s1 |
| Smiles | C1C[C@@H]([C@H]2CC(=O)C[C@H](N2C1)N3C=NC4=CC=CC=C4C3=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients