CID 44562834
PubChem CID: 44562834
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| Compound Synonyms | CHEMBL473094 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H20N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OABMTVQEVWVWGC-TYJFGCHASA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.739 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.372 |
| Compound Name | CID 44562834 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.7341056782608697 |
| Inchi | InChI=1S/C19H20N2O2/c1-2-11-10-21-8-7-19-13-5-3-4-6-14(13)20-17(19)16(18(22)23)12(11)9-15(19)21/h2-6,12,15,20H,7-10H2,1H3,(H,22,23)/b11-2-/t12-,15-,19+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients