3-methyl-1-oxo-6,7,8,9-tetrahydro-5H-pyridazino[1,2-a]indazol-5-ium-11-carboxylic acid
PubChem CID: 101257318
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| Topological Polar Surface Area | 62.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-oxo-6,7,8,9-tetrahydro-5H-pyridazino[1,2-a]indazol-5-ium-11-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.9 |
| Molecular Formula | C13H15N2O3+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEJTUHSIRAJLOJ-UHFFFAOYSA-O |
| Fcsp3 | 0.3846153846153846 |
| Logs | -3.102 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.824 |
| Compound Name | 3-methyl-1-oxo-6,7,8,9-tetrahydro-5H-pyridazino[1,2-a]indazol-5-ium-11-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 247.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 247.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 247.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7463987999999999 |
| Inchi | InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)/p+1 |
| Smiles | CC1=CC(=O)C2=C(N3CCCC[NH+]3C2=C1)C(=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