4-(1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenol
PubChem CID: 72201751
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| Compound Synonyms | CHEMBL3359701 |
|---|---|
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1-methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H21N2O2+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQOVLWFKLLPHDB-UHFFFAOYSA-O |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.742 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.391 |
| Compound Name | 4-(1-Methoxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-11-yl)phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.16 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 309.16 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 309.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7531204956521735 |
| Inchi | InChI=1S/C19H20N2O2/c1-13-11-16-18(17(12-13)23-2)19(14-5-7-15(22)8-6-14)21-10-4-3-9-20(16)21/h5-8,11-12H,3-4,9-10H2,1-2H3/p+1 |
| Smiles | CC1=CC2=C(C(=C1)OC)C(=[N+]3N2CCCC3)C4=CC=C(C=C4)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all