4-[5-[(Z)-(3-phenylpropanoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
Formula:C21H18N2O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
4-[5-[(Z)-(3-phenylpropanoylhydrazinylidene)methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[5-[(Z)-(3-phenylpropanoylhydrazinylidene)methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H18N2O4 |
| Smiles | OC(c(cc1)ccc1-c1ccc(/C=N\NC(CCc2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C21H18N2O4/c24-20(13-6-15-4-2-1-3-5-15)23-22-14-18-11-12-19(27-18)16-7-9-17(10-8-16)21(25)26/h1-5,7-12,14H,6,13H2,(H,23,24)(H,25,26) |
| InChIK | PHOBQCRYFPKHLL-UHFFFAOYSA-N |
| TotalMolweight | 362.384 |
| Molweight | 362.384 |
| MonoisotopicMass | 362.126658 |
| CLogP | 4.0781 |
| CLogS | -5.429 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 288.06 |
| Relative PSA | 0.26474 |
| PolarSurfaceArea | 91.9 |
| Druglikeness | 5.2167 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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