3-[[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
Formula:C24H18N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid is a drug-like molecule.
| MolName | 3-[[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C24H18N2O5 |
| Smiles | OC(c1cccc(COc2cccc(/C=C(/C(NN3c4ccccc4)=O)\C3=O)c2)c1)=O |
| InChI | InChI=1S/C24H18N2O5/c27-22-21(23(28)26(25-22)19-9-2-1-3-10-19)14-16-6-5-11-20(13-16)31-15-17-7-4-8-18(12-17)24(29)30/h1-14H,15H2,(H,25,27)(H,29,30) |
| InChIK | VAIZMQGJRKPJMM-UHFFFAOYSA-N |
| TotalMolweight | 414.416 |
| Molweight | 414.416 |
| MonoisotopicMass | 414.121573 |
| CLogP | 2.1768 |
| CLogS | -4.244 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 309.11 |
| Relative PSA | 0.24985 |
| PolarSurfaceArea | 95.94 |
| Druglikeness | 3.7152 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid | 2 - 3-[[3-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
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