1-amino-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
Formula:C22H13N3O6
Mutagenic:low
Tumorigenic:none
Reproductive Effective:high
1-amino-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione is a drug-like molecule.
| MolName | 1-amino-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione |
| MolecularFormula | C22H13N3O6 |
| Smiles | Nc1c(/C=C/c(ccc([N+]([O-])=O)c2)c2[N+]([O-])=O)ccc(C(c2c3cccc2)=O)c1C3=O |
| InChI | InChI=1S/C22H13N3O6/c23-20-13(6-5-12-7-9-14(24(28)29)11-18(12)25(30)31)8-10-17-19(20)22(27)16-4-2-1-3-15(16)21(17)26/h1-11H,23H2 |
| InChIK | YWTIMGLIUVLGPA-UHFFFAOYSA-N |
| TotalMolweight | 415.36 |
| Molweight | 415.36 |
| MonoisotopicMass | 415.080437 |
| CLogP | 2.7199 |
| CLogS | -7.862 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 297.14 |
| Relative PSA | 0.34391 |
| PolarSurfaceArea | 151.8 |
| Druglikeness | -5.7474 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| 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-[(E)-2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione | 2 - 1-amino-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
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