N,N-bis(2-chloroethyl)-4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3-nitroaniline
Formula:C17H16N6O6Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N,N-bis(2-chloroethyl)-4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3-nitroaniline is not a drug-like molecule.
| MolName | N,N-bis(2-chloroethyl)-4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3-nitroaniline |
| MolecularFormula | C17H16N6O6Cl2 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c(ccc(N(CCCl)CCCl)c1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C17H16Cl2N6O6/c18-5-7-22(8-6-19)13-2-1-12(16(9-13)24(28)29)11-20-21-15-4-3-14(23(26)27)10-17(15)25(30)31/h1-4,9-11,21H,5-8H2 |
| InChIK | YDSBFFROTRCIQF-UHFFFAOYSA-N |
| TotalMolweight | 471.256 |
| Molweight | 471.256 |
| MonoisotopicMass | 470.050838 |
| CLogP | 3.2437 |
| CLogS | -5.967 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 336.43 |
| Relative PSA | 0.35009 |
| PolarSurfaceArea | 165.09 |
| Druglikeness | 0.46109 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 11 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 3 |
| StereoCon |
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