12,13-Dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
PubChem CID: 76314381
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| Compound Synonyms | CHEMBL3120501 |
|---|---|
| Topological Polar Surface Area | 53.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, hydrochloride |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C16H13ClN2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGOWMQQVLTVOIC-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 12,13-Dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one, hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.061 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.061 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.74 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.837094618181818 |
| Inchi | InChI=1S/C16H12N2O3.ClH/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2, /h3-8H,1-2H3, 1H |
| Smiles | COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC.Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients