Indicanone
PubChem CID: 60153192
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| Compound Synonyms | Indicanone, (+)-Indicanone, CHEBI:66072, (5R)-8-(hydroxymethyl)-3-methyl-5-(prop-1-en-2-yl)-4,5,6,7-tetrahydroazulen-2(1H)-one, Q27134584, (5R)-8-(hydroxymethyl)-3-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-azulen-2-one, 852460-22-1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-8-(hydroxymethyl)-3-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-azulen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIWBNAFBKLFTGT-LLVKDONJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.421 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.465 |
| Compound Name | Indicanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1123025999999996 |
| Inchi | InChI=1S/C15H20O2/c1-9(2)11-4-5-12(8-16)14-7-15(17)10(3)13(14)6-11/h11,16H,1,4-8H2,2-3H3/t11-/m1/s1 |
| Smiles | CC1=C2C[C@@H](CCC(=C2CC1=O)CO)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients