Methyl 3,13,17-triazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene-19-carboxylate
PubChem CID: 5320025
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 58.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,13,17-triazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H19N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQJVDTQRQSALMX-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -2.398 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.481 |
| Compound Name | Methyl 3,13,17-triazapentacyclo[11.9.0.02,10.04,9.015,20]docosa-2(10),4,6,8,15,17,19,21-octaene-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 345.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.148 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 345.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.034115476923077 |
| Inchi | InChI=1S/C21H19N3O2/c1-26-21(25)17-11-22-10-13-12-24-9-8-16-15-4-2-3-5-18(15)23-20(16)19(24)7-6-14(13)17/h2-7,10-11,19,23H,8-9,12H2,1H3 |
| Smiles | COC(=O)C1=C2C=CC3C4=C(CCN3CC2=CN=C1)C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Diderrichii (Plant) Rel Props:Source_db:cmaup_ingredients