1-(2,3-dihydroxy-3-methylbutyl)-2,7-dihydroxy-9H-carbazole-3-carbaldehyde
PubChem CID: 15550285
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,3-dihydroxy-3-methylbutyl)-2,7-dihydroxy-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JHHGPIIJIJILMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.706 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.116 |
| Compound Name | 1-(2,3-dihydroxy-3-methylbutyl)-2,7-dihydroxy-9H-carbazole-3-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4489157333333336 |
| Inchi | InChI=1S/C18H19NO5/c1-18(2,24)15(22)7-13-16-12(5-9(8-20)17(13)23)11-4-3-10(21)6-14(11)19-16/h3-6,8,15,19,21-24H,7H2,1-2H3 |
| Smiles | CC(C)(C(CC1=C(C(=CC2=C1NC3=C2C=CC(=C3)O)C=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients