2-[2-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C26H21N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
2-[2-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C26H21N3O7 |
| Smiles | OC(COc1c(/C=N\NC(/C(/NC(c2ccccc2)=O)=C\c(cc2)cc3c2OCO3)=O)cccc1)=O |
| InChI | InChI=1S/C26H21N3O7/c30-24(31)15-34-21-9-5-4-8-19(21)14-27-29-26(33)20(28-25(32)18-6-2-1-3-7-18)12-17-10-11-22-23(13-17)36-16-35-22/h1-14H,15-16H2,(H,28,32)(H,29,33)(H,30,31) |
| InChIK | IEKLYFOFECVSGJ-UHFFFAOYSA-N |
| TotalMolweight | 487.467 |
| Molweight | 487.467 |
| MonoisotopicMass | 487.137952 |
| CLogP | 3.9897 |
| CLogS | -5.97 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 368.79 |
| Relative PSA | 0.3163 |
| PolarSurfaceArea | 135.55 |
| Druglikeness | 6.2984 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47222 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenoxy]acetic acid
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