2-(7-Chloro-1H-indol-3-yl)acetic acid
PubChem CID: 3083739
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| Compound Synonyms | 1912-41-0, 2-(7-chloro-1H-indol-3-yl)acetic acid, 7-Chloroindole-3-acetic acid, 7-Chloro-1H-indole-3-acetic acid, 1H-Indole-3-acetic acid, 7-chloro-, Indole-3-acetic acid, 7-chloro-, 1H-Indole-3-aceticacid,7-chloro-(9CI), CHEBI:37844, (7-chloro-1H-indol-3-yl)acetic acid, MFCD09751728, 7-chloro-3-indoleacetic acid, CHEMBL312128, SCHEMBL6516641, DTXSID50172640, BAA91241, AKOS016402648, 2-(7-chloro-1H-indol-3-yl)aceticacid, NS-02331, SY058530, DB-267795, CS-0155809, F15950, Q27117290, 873-541-0 |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(7-chloro-1H-indol-3-yl)acetic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C10H8ClNO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFOAZUXPPBRTBS-UHFFFAOYSA-N |
| Fcsp3 | 0.1 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-(7-Chloro-1H-indol-3-yl)acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 209.024 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 209.024 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 209.63 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8316326857142853 |
| Inchi | InChI=1S/C10H8ClNO2/c11-8-3-1-2-7-6(4-9(13)14)5-12-10(7)8/h1-3,5,12H,4H2,(H,13,14) |
| Smiles | C1=CC2=C(C(=C1)Cl)NC=C2CC(=O)O |
| 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