3,13,21-Triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one
PubChem CID: 118603930
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| Compound Synonyms | SCHEMBL17368665 |
|---|---|
| Topological Polar Surface Area | 44.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C18H15N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRMGMPSSCBFTSV-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 3,13,21-Triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.122 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 289.122 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 289.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.465277418181818 |
| Inchi | InChI=1S/C18H15N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,12,16,19H,9-10H2 |
| Smiles | C1CN2C(=NC3=CC=CC=C3C2=O)C4C1C5=CC=CC=C5N4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients