[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-2-nitrophenyl] benzoate
Formula:C22H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-2-nitrophenyl] benzoate is a drug-like molecule.
| MolName | [4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]-2-nitrophenyl] benzoate |
| MolecularFormula | C22H13N3O6 |
| Smiles | [O-][N+](c(cc(/C=N\N(C(c1c2cccc1)=O)C2=O)cc1)c1OC(c1ccccc1)=O)=O |
| InChI | InChI=1S/C22H13N3O6/c26-20-16-8-4-5-9-17(16)21(27)24(20)23-13-14-10-11-19(18(12-14)25(29)30)31-22(28)15-6-2-1-3-7-15/h1-13H |
| InChIK | CGGPMNDREOQOBE-UHFFFAOYSA-N |
| TotalMolweight | 415.36 |
| Molweight | 415.36 |
| MonoisotopicMass | 415.080437 |
| CLogP | 3.1606 |
| CLogS | -5.512 |
| H Acceptors | 9 |
| TotalSurfaceArea | 301.26 |
| Relative PSA | 0.31401 |
| PolarSurfaceArea | 121.86 |
| Druglikeness | -1.7082 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| AcidicOxygens | 1 |
| StereoCon |
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