3-[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C26H21N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C26H21N3O4 |
| Smiles | OC(c1cc(-n2c(/C=N\NC(COc(cc3)ccc3-c3ccccc3)=O)ccc2)ccc1)=O |
| InChI | InChI=1S/C26H21N3O4/c30-25(18-33-24-13-11-20(12-14-24)19-6-2-1-3-7-19)28-27-17-23-10-5-15-29(23)22-9-4-8-21(16-22)26(31)32/h1-17H,18H2,(H,28,30)(H,31,32) |
| InChIK | XTKIVJTVLVKVNG-UHFFFAOYSA-N |
| TotalMolweight | 439.47 |
| Molweight | 439.47 |
| MonoisotopicMass | 439.153207 |
| CLogP | 4.1597 |
| CLogS | -7.937 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 343.57 |
| Relative PSA | 0.23 |
| PolarSurfaceArea | 92.92 |
| Druglikeness | 5.1732 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
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