[2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
Formula:C22H16N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate |
| MolecularFormula | C22H16N4O6 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cccc1)c1OC(/C=C/c1ccccc1)=O)=O |
| InChI | InChI=1S/C22H16N4O6/c27-22(13-10-16-6-2-1-3-7-16)32-21-9-5-4-8-17(21)15-23-24-19-12-11-18(25(28)29)14-20(19)26(30)31/h1-15,24H |
| InChIK | QMDPZZOPWMEPGZ-UHFFFAOYSA-N |
| TotalMolweight | 432.391 |
| Molweight | 432.391 |
| MonoisotopicMass | 432.106986 |
| CLogP | 4.7574 |
| CLogS | -5.909 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 330.59 |
| Relative PSA | 0.32321 |
| PolarSurfaceArea | 142.33 |
| Druglikeness | -5.3448 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate | 2 - [2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
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