Nigeglanine
PubChem CID: 12116700
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| Compound Synonyms | Nigeglanine, 3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-one, 3-methyl-6,7,8,9-tetrahydropyridazino(1,2-a)indazol-1-one, 3-methyl-6,7,8,9-tetrahydropyridazino(1,2-a)indazol-10-ium-1-ol, 3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-10-ium-1-ol, Nigeglanine hydrobromide, 701203-91-0 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C12H14N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAGBILYNJCYFKA-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.117 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.706 |
| Compound Name | Nigeglanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.111 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7366933999999996 |
| Inchi | InChI=1S/C12H14N2O/c1-9-6-11-10(12(15)7-9)8-13-4-2-3-5-14(11)13/h6-8H,2-5H2,1H3 |
| Smiles | CC1=CC(=O)C2=CN3CCCCN3C2=C1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Glandulifera (Plant) Rel Props:Source_db:cmaup_ingredients