(1S,9R)-11-[(3S)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID: 163008892
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R)-11-[(3S)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H20N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYNIDTXHMHOCQE-TUAOUCFPSA-N |
| Fcsp3 | 0.6 |
| Logs | -0.24 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.238 |
| Compound Name | (1S,9R)-11-[(3S)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 276.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3521832000000007 |
| Inchi | InChI=1S/C15H20N2O3/c1-10(18)14(19)9-16-6-11-5-12(8-16)13-3-2-4-15(20)17(13)7-11/h2-4,10-12,18H,5-9H2,1H3/t10-,11+,12-/m0/s1 |
| Smiles | C[C@@H](C(=O)CN1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients