2-Heptyl-1-(isothiocyanatomethyl)-3-methylquinolin-4-one
PubChem CID: 72206151
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| Compound Synonyms | SCHEMBL17400296 |
|---|---|
| Topological Polar Surface Area | 64.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-heptyl-1-(isothiocyanatomethyl)-3-methylquinolin-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C19H24N2OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYOBWFUHYBVXKR-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -5.828 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.939 |
| Compound Name | 2-Heptyl-1-(isothiocyanatomethyl)-3-methylquinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.161 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.161 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.773321330434782 |
| Inchi | InChI=1S/C19H24N2OS/c1-3-4-5-6-7-11-17-15(2)19(22)16-10-8-9-12-18(16)21(17)13-20-14-23/h8-10,12H,3-7,11,13H2,1-2H3 |
| Smiles | CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1CN=C=S)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients