1-Hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID: 5318211
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| Compound Synonyms | HY-N2494, AKOS040760456, FS-6983, CS-0022765 |
|---|---|
| Topological Polar Surface Area | 59.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H17N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCLDCQVGZXKRKT-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.375 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.343 |
| Compound Name | 1-Hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7567568000000002 |
| Inchi | InChI=1S/C19H17N3O2/c1-21-16-9-5-3-7-14(16)18(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)19(21,22)24/h2-9,20,24H,10-11H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)N3C1(C4=C(CC3)C5=CC=CC=C5N4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients