3-Chloro-4-(3-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole
PubChem CID: 13024187
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| Compound Synonyms | 17307-19-6, 3-Chloro-4-(3-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole, DTXSID00515508 |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-chloro-4-(3-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C10H5Cl2FN2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICUDVCSRICMBIV-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.933 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.268 |
| Compound Name | 3-Chloro-4-(3-chloro-4-fluoro-2-nitrophenyl)-1H-pyrrole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 273.971 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.971 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 275.06 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.109832729411765 |
| Inchi | InChI=1S/C10H5Cl2FN2O2/c11-7-4-14-3-6(7)5-1-2-8(13)9(12)10(5)15(16)17/h1-4,14H |
| Smiles | C1=CC(=C(C(=C1C2=CNC=C2Cl)[N+](=O)[O-])Cl)F |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Backhousia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mentha Timija (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senecio Macrocephalus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients