2-[2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
Formula:C18H15N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetate |
| MolecularFormula | C18H15N2O6 |
| Smiles | [O-]C(COc1c(/C=N\NC([C@H]2Oc(cccc3)c3OC2)=O)cccc1)=O |
| InChI | InChI=1S/C18H16N2O6/c21-17(22)11-25-13-6-2-1-5-12(13)9-19-20-18(23)16-10-24-14-7-3-4-8-15(14)26-16/h1-9,16H,10-11H2,(H,20,23)(H,21,22)/p-1/t16-/m0/s1 |
| InChIK | UKQUXWNJFCQZSS-INIZCTEOSA-M |
| TotalMolweight | 355.325 |
| Molweight | 355.325 |
| MonoisotopicMass | 355.093013 |
| CLogP | -0.2723 |
| CLogS | -3.536 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 268.79 |
| Relative PSA | 0.34722 |
| PolarSurfaceArea | 109.28 |
| Druglikeness | 5.1653 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off