Ismine
PubChem CID: 188957
Connections displayed (default: 10).
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| Compound Synonyms | Ismine, 1805-78-3, [6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol, C12181, 6-[2-(Methylamino)phenyl]-1,3-benzodioxole-5-methanol, (6-(2-(Methylamino)phenyl)benzo[d][1,3]dioxol-5-yl)methanol, {6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl}methanol, 1,3-benzodioxole-5-methanol, 6-[2-(methylamino)phenyl]-, CHEMBL4102889, SCHEMBL17685681, CHEBI:31723, DTXSID90170968, NS00094835, Q27114669, InChI=1/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H |
|---|---|
| Topological Polar Surface Area | 50.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-(methylamino)phenyl]-1,3-benzodioxol-5-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H15NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSEKYIWUAPZIEF-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.772 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.015 |
| Compound Name | Ismine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 257.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2543602210526315 |
| Inchi | InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3 |
| Smiles | CNC1=CC=CC=C1C2=CC3=C(C=C2CO)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Persica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligularia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachys Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients