[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate
Formula:C15H12N4O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:low
[(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate is a drug-like molecule.
| MolName | [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate |
| MolecularFormula | C15H12N4O6 |
| Smiles | N/C(/c(cc1)ccc1[N+]([O-])=O)=N/OC(Cc(cc1)ccc1[N+]([O-])=O)=O |
| InChI | InChI=1S/C15H12N4O6/c16-15(11-3-7-13(8-4-11)19(23)24)17-25-14(20)9-10-1-5-12(6-2-10)18(21)22/h1-8H,9H2,(H2,16,17) |
| InChIK | WLHDWHTXMQEXJS-UHFFFAOYSA-N |
| TotalMolweight | 344.282 |
| Molweight | 344.282 |
| MonoisotopicMass | 344.075686 |
| CLogP | 1.227 |
| CLogS | -4.421 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 253.36 |
| Relative PSA | 0.43677 |
| PolarSurfaceArea | 156.32 |
| Druglikeness | -8.8495 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.68 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate | 2 - [(E)-[amino-(4-nitrophenyl)methylidene]amino] 2-(4-nitrophenyl)acetate
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