(3S)-3-hydroxy-11-(4-hydroxyphenyl)-3-methyl-2,4,6,7,8,9-hexahydropyridazino[1,2-a]indazol-10-ium-1-one
PubChem CID: 118717505
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3344046 |
|---|---|
| Topological Polar Surface Area | 66.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-hydroxy-11-(4-hydroxyphenyl)-3-methyl-2,4,6,7,8,9-hexahydropyridazino[1,2-a]indazol-10-ium-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C18H21N2O3+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVLDHOAUOKJCIX-SFHVURJKSA-O |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.469 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.297 |
| Compound Name | (3S)-3-hydroxy-11-(4-hydroxyphenyl)-3-methyl-2,4,6,7,8,9-hexahydropyridazino[1,2-a]indazol-10-ium-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 313.155 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7638504434782623 |
| Inchi | InChI=1S/C18H20N2O3/c1-18(23)10-14-16(15(22)11-18)17(12-4-6-13(21)7-5-12)20-9-3-2-8-19(14)20/h4-7,23H,2-3,8-11H2,1H3/p+1/t18-/m0/s1 |
| Smiles | C[C@@]1(CC2=C(C(=O)C1)C(=[N+]3N2CCCC3)C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients