2-[2-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C22H18N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C22H18N2O6 |
| Smiles | OC(COc1c(/C=N\NC([C@H]2Oc3cc4ccccc4cc3OC2)=O)cccc1)=O |
| InChI | InChI=1S/C22H18N2O6/c25-21(26)13-29-17-8-4-3-7-16(17)11-23-24-22(27)20-12-28-18-9-14-5-1-2-6-15(14)10-19(18)30-20/h1-11,20H,12-13H2,(H,24,27)(H,25,26)/t20-/m0/s1 |
| InChIK | CSFYVPOUYVNZRL-FQEVSTJZSA-N |
| TotalMolweight | 406.393 |
| Molweight | 406.393 |
| MonoisotopicMass | 406.116488 |
| CLogP | 2.9981 |
| CLogS | -5.142 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 302.21 |
| Relative PSA | 0.30492 |
| PolarSurfaceArea | 106.45 |
| Druglikeness | 5.1482 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 2-[2-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[[(3S)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off