Cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium
PubChem CID: 5319539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H7N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDHKYOBUPUKGPM-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.97 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.693 |
| Compound Name | Cyanoimino-(4-methoxycarbonylphenyl)-oxidoazanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 205.049 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.049 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 205.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2558726 |
| Inchi | InChI=1S/C9H7N3O3/c1-15-9(13)7-2-4-8(5-3-7)12(14)11-6-10/h2-5H,1H3 |
| Smiles | COC(=O)C1=CC=C(C=C1)[N+](=NC#N)[O-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients