4,5-Dibromo-2-Pyrrolic Acid
PubChem CID: 161830
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| Compound Synonyms | 4,5-dibromo-1H-pyrrole-2-carboxylic acid, 34649-21-3, DBPA, 4,5-Dibromo-2-pyrrolic acid, 1H-Pyrrole-2-carboxylic acid, 4,5-dibromo-, DTXSID40188210, 4,5-dibromopyrrole-2-carboxylic acid, NSC 320005, 4,5-DIBROMO-1H-PYRROLE-2-CARBOXYLICACID, MFCD01348229, CHEMBL397590, SCHEMBL1518075, DTXCID70110701, ZUROCNHARMFRKA-UHFFFAOYSA-N, JBA64921, NSC320005, AKOS000118089, AKOS025394642, 4,5-dibromo-1H-pyrrole-2-carboxylate, HY-W340234, NSC-320005, SB62319, CS-0451417, EN300-26697, E84393, 10X-0701, Z227972132, CARBOXYLIC ACID,5-DIBROMOPYRROLE-2- (B713395K067) |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q965D5 |
| Iupac Name | 4,5-dibromo-1H-pyrrole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C5H3Br2NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUROCNHARMFRKA-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -5.28 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.201 |
| Compound Name | 4,5-Dibromo-2-Pyrrolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.851 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.853 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 268.89 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2538304000000005 |
| Inchi | InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10) |
| Smiles | C1=C(NC(=C1Br)Br)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Monochaetum Vulcanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Ovatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all