Rapalexin A
PubChem CID: 16102148
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | RAPALEXIN A, 3-Isothiocyanato-4-methoxy-1H-indole, 929083-72-7, DTXSID70582863, 1H-Indole, 3-isothiocyanato-4-methoxy-, CHEMBL2253033, SCHEMBL19400912, DTXCID20533628 |
|---|---|
| Topological Polar Surface Area | 69.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | DJDFPSQNQFBWJR-UHFFFAOYSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | Rapalexin A |
| Description | Rapalexin a is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Rapalexin a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rapalexin a can be found in chinese cabbage, which makes rapalexin a a potential biomarker for the consumption of this food product. |
| Exact Mass | 204.036 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.036 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.25 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-isothiocyanato-4-methoxy-1H-indole |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3 |
| Smiles | COC1=CC=CC2=C1C(=CN2)N=C=S |
| Xlogp | 3.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C10H8N2OS |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all