4-(6-Benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate
PubChem CID: 5459866
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | [4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate, 4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate, 54028-46-5, C03888, CHEBI:16877, DTXSID401128766, Q27102124, N-[3-(Phenylmethyl)-5-[4-(sulfooxy)phenyl]-2-pyrazinyl]-4-(sulfooxy)benzeneacetamide |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[6-benzyl-5-[[2-(4-sulfooxyphenyl)acetyl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H21N3O9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIGFBCOUXJVZJQ-UHFFFAOYSA-N |
| Fcsp3 | 0.08 |
| Logs | -1.712 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.259 |
| Compound Name | 4-(6-Benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 571.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.072 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 571.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.157436415384618 |
| Inchi | InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35) |
| Smiles | C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Brownii (Plant) Rel Props:Source_db:cmaup_ingredients