3-[5-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Formula:C29H21N3O7
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-[5-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is not a drug-like molecule.
| MolName | 3-[5-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C29H21N3O7 |
| Smiles | OC(c1cc(-c2ccc(/C=N\NC(/C(/NC(c3ccccc3)=O)=C\c(cc3)cc4c3OCO4)=O)o2)ccc1)=O |
| InChI | InChI=1S/C29H21N3O7/c33-27(19-5-2-1-3-6-19)31-23(13-18-9-11-25-26(14-18)38-17-37-25)28(34)32-30-16-22-10-12-24(39-22)20-7-4-8-21(15-20)29(35)36/h1-16H,17H2,(H,31,33)(H,32,34)(H,35,36) |
| InChIK | GNLVWCHSUZQPMJ-UHFFFAOYSA-N |
| TotalMolweight | 523.5 |
| Molweight | 523.5 |
| MonoisotopicMass | 523.137952 |
| CLogP | 5.3537 |
| CLogS | -7.65 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 394.48 |
| Relative PSA | 0.30612 |
| PolarSurfaceArea | 139.46 |
| Druglikeness | 7.8821 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48718 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off