4-(2-amino-3-chlorophenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID: 121223548
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.1 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-amino-3-chlorophenyl)-1H-pyrrole-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C11H9ClN2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCQSWPUSHHCADO-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.087 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.622 |
| Compound Name | 4-(2-amino-3-chlorophenyl)-1H-pyrrole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.035 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.65 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0322296 |
| Inchi | InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(10(8)13)6-4-9(11(15)16)14-5-6/h1-5,14H,13H2,(H,15,16) |
| Smiles | C1=CC(=C(C(=C1)Cl)N)C2=CNC(=C2)C(=O)O |
| 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 Capraria Biflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Timija (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Macrocephalus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients