1-Hydroxy-11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium
PubChem CID: 118717506
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| Compound Synonyms | 1-Hydroxy-11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium, 1469975-82-3, CHEMBL3344047 |
|---|---|
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H19N2O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYNDPWUDABJNCH-UHFFFAOYSA-O |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.422 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.534 |
| Compound Name | 1-Hydroxy-11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 295.145 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 295.145 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 295.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.598289854545454 |
| Inchi | InChI=1S/C18H18N2O2/c1-12-10-15-17(16(22)11-12)18(13-4-6-14(21)7-5-13)20-9-3-2-8-19(15)20/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)/p+1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=[N+]3N2CCCC3)C4=CC=C(C=C4)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients