2,6-Dihydroxytropane
PubChem CID: 67027613
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| Compound Synonyms | 2,6-dihydroxytropane, SCHEMBL1427857 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCCC[C@H]N[C@@H]6CC5O))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,5R)-8-methyl-8-azabicyclo[3.2.1]octane-2,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | ZKNMCJMDJTZIFN-INFAEJQFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,6-dihydroxytropane |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 2,6-Dihydroxytropane |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 157.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15NO2/c1-9-5-2-3-7(10)6(9)4-8(5)11/h5-8,10-11H,2-4H2,1H3/t5-,6-,7?,8?/m1/s1 |
| Smiles | CN1[C@@H]2CCC([C@H]1CC2O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788185042084