9-Benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID: 4485351
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H29N3O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSYKFBZWBDMZLQ-UHFFFAOYSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -1.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.096 |
| Compound Name | 9-Benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 379.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.226 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 379.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.031967657142857 |
| Inchi | InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27) |
| Smiles | C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients