Sanguinolentaquinone
PubChem CID: 23626641
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| Compound Synonyms | Sanguinolentaquinone, 3-(2-hydroxyethyl)-4-(3-hydroxypropylamino)-1H-indole-6,7-dione, CHEBI:202982, 950842-11-2 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2-hydroxyethyl)-4-(3-hydroxypropylamino)-1H-indole-6,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H16N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSNNSPHLDYMPRI-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.593 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.078 |
| Compound Name | Sanguinolentaquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3465790421052626 |
| Inchi | InChI=1S/C13H16N2O4/c16-4-1-3-14-9-6-10(18)13(19)12-11(9)8(2-5-17)7-15-12/h6-7,14-17H,1-5H2 |
| Smiles | C1=C(C2=C(C(=O)C1=O)NC=C2CCO)NCCCO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schefflera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients