[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2-chlorobenzoate
Formula:C23H14N3O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2-chlorobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2-chlorobenzoate |
| MolecularFormula | C23H14N3O6Cl |
| Smiles | [O-][N+](c(cccc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)c1OC(c(cccc1)c1Cl)=O)=O |
| InChI | InChI=1S/C23H14ClN3O6/c24-18-11-5-4-10-16(18)23(30)33-20-14(7-6-12-19(20)27(31)32)13-17-21(28)25-26(22(17)29)15-8-2-1-3-9-15/h1-13H,(H,25,28) |
| InChIK | SGJNXTFQWXLMSI-UHFFFAOYSA-N |
| TotalMolweight | 463.832 |
| Molweight | 463.832 |
| MonoisotopicMass | 463.057114 |
| CLogP | 2.4585 |
| CLogS | -5.556 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 328.09 |
| Relative PSA | 0.28818 |
| PolarSurfaceArea | 121.53 |
| Druglikeness | -1.108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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-chlorobenzoate | 2 - [2-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-nitrophenyl] 2-chlorobenzoate
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