Rhazinal
PubChem CID: 12041235
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| Compound Synonyms | rhazinal, CHEMBL66489 |
|---|---|
| Topological Polar Surface Area | 51.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12R)-12-ethyl-9-oxo-8,16-diazatetracyclo[10.6.1.02,7.016,19]nonadeca-1(19),2,4,6,17-pentaene-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H22N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPTWAVJFKXKKPY-HXUWFJFHSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.132 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.7 |
| Compound Name | Rhazinal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9738962666666673 |
| Inchi | InChI=1S/C20H22N2O2/c1-2-20-9-5-11-22-14(13-23)12-16(19(20)22)15-6-3-4-7-17(15)21-18(24)8-10-20/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,21,24)/t20-/m1/s1 |
| Smiles | CC[C@]12CCCN3C1=C(C=C3C=O)C4=CC=CC=C4NC(=O)CC2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients