[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2,4-dichlorobenzoate
Formula:C23H13N3O6Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2,4-dichlorobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2,4-dichlorobenzoate |
| MolecularFormula | C23H13N3O6Cl2 |
| Smiles | [O-][N+](c(cccc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OC(c(ccc(Cl)c1)c1Cl)=O)=O |
| InChI | InChI=1S/C23H13Cl2N3O6/c24-14-9-10-16(18(25)12-14)23(31)34-20-13(5-4-8-19(20)28(32)33)11-17-21(29)26-27(22(17)30)15-6-2-1-3-7-15/h1-12H,(H,26,29) |
| InChIK | DZUCTEMXPHLHQI-UHFFFAOYSA-N |
| TotalMolweight | 498.277 |
| Molweight | 498.277 |
| MonoisotopicMass | 497.018141 |
| CLogP | 3.0645 |
| CLogS | -6.292 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 343.51 |
| Relative PSA | 0.27525 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -1.108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2,4-dichlorobenzoate | 2 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2,4-dichlorobenzoate
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