Pelagiomicin C
PubChem CID: 9949857
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| Compound Synonyms | Pelagiomicin C, 6-[(2-Aminoacetyl)oxymethyl]-9-methoxyphenazine-1-carboxylic acid, 6-(((2-aminoacetyl)oxy)methyl)-9-methoxyphenazine-1-carboxylate, 6-((2-aminoacetyl)oxymethyl)-9-methoxyphenazine-1-carboxylic acid, 6-{[(2-aminoacetyl)oxy]methyl}-9-methoxyphenazine-1-carboxylate, 173485-82-0 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[(2-aminoacetyl)oxymethyl]-9-methoxyphenazine-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C17H15N3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYYNGHDLTPGQCH-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.834 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.643 |
| Compound Name | Pelagiomicin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 341.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1115026000000001 |
| Inchi | InChI=1S/C17H15N3O5/c1-24-12-6-5-9(8-25-13(21)7-18)14-16(12)20-15-10(17(22)23)3-2-4-11(15)19-14/h2-6H,7-8,18H2,1H3,(H,22,23) |
| Smiles | COC1=CC=C(C2=NC3=CC=CC(=C3N=C12)C(=O)O)COC(=O)CN |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Kousa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Urtica Cannabina (Plant) Rel Props:Source_db:cmaup_ingredients