Vertilecanin C
PubChem CID: 10542078
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| Compound Synonyms | Vertilecanin C, Methyl 2-[(5-benzoylpyridine-2-carbonyl)amino]acetate, CHEMBL460236, UPLYPPTXIATHCS-UHFFFAOYSA-, CHEBI:222219, InChI=1/C16H14N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,21) |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | UPLYPPTXIATHCS-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | Vertilecanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[(5-benzoylpyridine-2-carbonyl)amino]acetate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7209839636363635 |
| Inchi | InChI=1S/C16H14N2O4/c1-22-14(19)10-18-16(21)13-8-7-12(9-17-13)15(20)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,18,21) |
| Smiles | COC(=O)CNC(=O)C1=NC=C(C=C1)C(=O)C2=CC=CC=C2 |
| Xlogp | 1.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H14N2O4 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients