(1S)-4,12,15,23-tetrazapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-3,5,7,9,14,16,18,20-octaene-11,22-dione
PubChem CID: 162883251
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-4,12,15,23-tetrazapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-3,5,7,9,14,16,18,20-octaene-11,22-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H14N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYFVFGNTMCARCV-HNNXBMFYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -6.886 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.891 |
| Compound Name | (1S)-4,12,15,23-tetrazapentacyclo[12.9.0.03,12.05,10.016,21]tricosa-3,5,7,9,14,16,18,20-octaene-11,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.112 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.434451400000001 |
| Inchi | InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)20-16-10-23-17(9-15(16)22-18)21-14-8-4-2-6-12(14)19(23)25/h1-8,15H,9-10H2,(H,22,24)/t15-/m0/s1 |
| Smiles | C1[C@H]2C(=NC3=CC=CC=C3C(=O)N2)CN4C1=NC5=CC=CC=C5C4=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients