Isoaquiledine
PubChem CID: 10666709
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| Compound Synonyms | Isoaquiledine, 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-1,3-diazepan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H20N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPODLFBNKXTLEX-INSVYWFGSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.216 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.611 |
| Compound Name | Isoaquiledine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.137 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8140006888888887 |
| Inchi | InChI=1S/C20H20N2O5/c23-13-9-14(24)18-15(25)10-16(11-5-2-1-3-6-11)27-19(18)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,9,12,16,23-24H,4,7-8,10H2,(H2,21,22,26)/t12?,16-/m0/s1 |
| Smiles | C1CC(NC(=O)NC1)C2=C3C(=C(C=C2O)O)C(=O)C[C@H](O3)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Ecalcarata (Plant) Rel Props:Source_db:cmaup_ingredients