[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl] 3-nitrobenzoate
Formula:C22H13N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl] 3-nitrobenzoate is a drug-like molecule.
| MolName | [4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl] 3-nitrobenzoate |
| MolecularFormula | C22H13N3O6 |
| Smiles | [O-][N+](c1cc(C(Oc2ccc(/C=N\N(C(c3c4cccc3)=O)C4=O)cc2)=O)ccc1)=O |
| InChI | InChI=1S/C22H13N3O6/c26-20-18-6-1-2-7-19(18)21(27)24(20)23-13-14-8-10-17(11-9-14)31-22(28)15-4-3-5-16(12-15)25(29)30/h1-13H |
| InChIK | PVANCCHIJTWRLF-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 | 0.58065 |
| 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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1 - [4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl] 3-nitrobenzoate | 2 - [4-[(Z)-(1,3-dioxoisoindol-2-yl)iminomethyl]phenyl] 3-nitrobenzoate
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