Aquiledine
PubChem CID: 10546979
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| Compound Synonyms | Aquiledine, 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-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-6-yl]-1,3-diazepan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H20N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBILMSHCIXKQRW-CVRLYYSRSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.644 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.269 |
| Compound Name | Aquiledine |
| 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/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1 |
| Smiles | C1CC(NC(=O)NC1)C2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC=CC=C4)O |
| 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