N-[(Z)-(4-iodophenyl)methylideneamino]-2,4-dinitroaniline
Formula:C13H9N4O4I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-iodophenyl)methylideneamino]-2,4-dinitroaniline is a drug-like molecule.
| MolName | N-[(Z)-(4-iodophenyl)methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C13H9N4O4I |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(cc1)ccc1I)=O |
| InChI | InChI=1S/C13H9IN4O4/c14-10-3-1-9(2-4-10)8-15-16-12-6-5-11(17(19)20)7-13(12)18(21)22/h1-8,16H |
| InChIK | TXPIFPRFLHLZFE-UHFFFAOYSA-N |
| TotalMolweight | 412.138 |
| Molweight | 412.138 |
| MonoisotopicMass | 411.966854 |
| CLogP | 3.4348 |
| CLogS | -5.085 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 242.86 |
| Relative PSA | 0.3451 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -2.5457 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(4-iodophenyl)methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-(4-iodophenyl)methylideneamino]-2,4-dinitroaniline
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