Micromeline
PubChem CID: 5278450
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| Compound Synonyms | Micromeline, 6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde, CHEMBL2260659, 9H-Carbazole-3-carboxaldehyde, 6-hydroxy-5-(3-methyl-2-butenyl)-, 864532-46-7 |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-5-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C18H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCNGRDPCOLMSIC-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.659 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.573 |
| Compound Name | Micromeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 279.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.616597038095238 |
| Inchi | InChI=1S/C18H17NO2/c1-11(2)3-5-13-17(21)8-7-16-18(13)14-9-12(10-20)4-6-15(14)19-16/h3-4,6-10,19,21H,5H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1C3=C(N2)C=CC(=C3)C=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Micromelum Hirsutum (Plant) Rel Props:Source_db:npass_chem_all