5-(1-Hydroxyethyl)-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaen-9-one
PubChem CID: 155526778
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| Compound Synonyms | CHEMBL4459027 |
|---|---|
| Topological Polar Surface Area | 69.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1-hydroxyethyl)-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H16N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROKKVZCZBYYCSY-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.262 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.732 |
| Compound Name | 5-(1-Hydroxyethyl)-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3437576 |
| Inchi | InChI=1S/C19H16N2O3/c1-10(22)14-9-24-18-13(14)8-16-17-12(6-7-21(16)19(18)23)11-4-2-3-5-15(11)20-17/h2-5,8-10,20,22H,6-7H2,1H3 |
| Smiles | CC(C1=COC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients