N,N-bis(2-iodoethyl)-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]aniline
Formula:C17H18N4O2I2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N,N-bis(2-iodoethyl)-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]aniline is not a drug-like molecule.
| MolName | N,N-bis(2-iodoethyl)-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]aniline |
| MolecularFormula | C17H18N4O2I2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)ccc1N(CCI)CCI)=O |
| InChI | InChI=1S/C17H18I2N4O2/c18-9-11-22(12-10-19)16-5-1-14(2-6-16)13-20-21-15-3-7-17(8-4-15)23(24)25/h1-8,13,21H,9-12H2 |
| InChIK | PVMVJPKYGLMSGH-UHFFFAOYSA-N |
| TotalMolweight | 564.156 |
| Molweight | 564.156 |
| MonoisotopicMass | 563.951922 |
| CLogP | 5.8537 |
| CLogS | -4.493 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 310.81 |
| Relative PSA | 0.1832 |
| PolarSurfaceArea | 73.45 |
| Druglikeness | -2.3764 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide; aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 9 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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