14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
PubChem CID: 5320030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 53.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H14N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLSINLYSAIUQQH-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Logs | -6.926 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.627 |
| Compound Name | 14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8413661333333335 |
| Inchi | InChI=1S/C20H14N2O2/c23-11-12-4-3-6-15-16(12)10-18-19-14(8-9-22(18)20(15)24)13-5-1-2-7-17(13)21-19/h1-7,10-11,21H,8-9H2 |
| Smiles | C1CN2C(=CC3=C(C=CC=C3C2=O)C=O)C4=C1C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients