1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel-
PubChem CID: 442081
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| Compound Synonyms | DTXSID701108513, 1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel-, 105816-13-5, Q3591507 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4aR,9aR)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H21N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNBHDDBNEKKMJH-UKRRQHHQSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.545 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.325 |
| Compound Name | 1,2-Oxazino[6,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, 6-(N-methylcarbamate), (4aR,9aR)-rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.489804771428571 |
| Inchi | InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m1/s1 |
| Smiles | C[C@]12CCN(O[C@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients