7-Methoxymurrayacine
PubChem CID: 14760665
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| Compound Synonyms | 7-Methoxymurrayacine, CHEBI:69935, 7-Methoxymurrayanine, CHEMBL1689803, Q27138278, 9-methoxy-3,3-dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 51.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-3,3-dimethyl-11H-pyrano[3,2-a]carbazole-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H17NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULTYRPCVVWZHPO-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.701 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.24 |
| Compound Name | 7-Methoxymurrayacine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 307.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.388024669565218 |
| Inchi | InChI=1S/C19H17NO3/c1-19(2)7-6-14-17-15(8-11(10-21)18(14)23-19)13-5-4-12(22-3)9-16(13)20-17/h4-10,20H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C(=CC3=C2NC4=C3C=CC(=C4)OC)C=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all