1-amino-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
Formula:C21H13N5O6
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-amino-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione is not a drug-like molecule.
| MolName | 1-amino-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione |
| MolecularFormula | C21H13N5O6 |
| Smiles | Nc1c(/C=N\Nc(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)ccc(C(c2c3cccc2)=O)c1C3=O |
| InChI | InChI=1S/C21H13N5O6/c22-19-11(10-23-24-16-8-6-12(25(29)30)9-17(16)26(31)32)5-7-15-18(19)21(28)14-4-2-1-3-13(14)20(15)27/h1-10,24H,22H2 |
| InChIK | UMXQQWDYTIYFBP-UHFFFAOYSA-N |
| TotalMolweight | 431.363 |
| Molweight | 431.363 |
| MonoisotopicMass | 431.086585 |
| CLogP | 3.6942 |
| CLogS | -7.259 |
| H Acceptors | 11 |
| H Donors | 2 |
| TotalSurfaceArea | 306.86 |
| Relative PSA | 0.40787 |
| PolarSurfaceArea | 176.19 |
| Druglikeness | -2.7797 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 1-amino-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione | 2 - 1-amino-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
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