N-[(Z)-[3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]methylideneamino]-2,4-dinitroaniline
Formula:C20H14N8O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]methylideneamino]-2,4-dinitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]methylideneamino]-2,4-dinitroaniline |
| MolecularFormula | C20H14N8O8 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1N/N=C\c1cccc(/C=N\Nc(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C20H14N8O8/c29-25(30)15-4-6-17(19(9-15)27(33)34)23-21-11-13-2-1-3-14(8-13)12-22-24-18-7-5-16(26(31)32)10-20(18)28(35)36/h1-12,23-24H |
| InChIK | ZUYVGXGJDXXTJC-UHFFFAOYSA-N |
| TotalMolweight | 494.379 |
| Molweight | 494.379 |
| MonoisotopicMass | 494.093462 |
| CLogP | 4.3358 |
| CLogS | -6.522 |
| H Acceptors | 16 |
| H Donors | 2 |
| TotalSurfaceArea | 359.9 |
| Relative PSA | 0.46574 |
| PolarSurfaceArea | 232.06 |
| Druglikeness | -3.1321 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 17 |
| AcidicOxygens | 4 |
| StereoCon |
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1 - N-[(Z)-[3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]methylideneamino]-2,4-dinitroaniline | 2 - N-[(Z)-[3-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]methylideneamino]-2,4-dinitroaniline
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