[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-nitrobenzoate
Formula:C14H10N4O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-nitrobenzoate |
| MolecularFormula | C14H10N4O6 |
| Smiles | N/C(/c1cc([N+]([O-])=O)ccc1)=N/OC(c1cccc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H10N4O6/c15-13(9-3-1-5-11(7-9)17(20)21)16-24-14(19)10-4-2-6-12(8-10)18(22)23/h1-8H,(H2,15,16) |
| InChIK | BOBSAXUJEYKJIB-UHFFFAOYSA-N |
| TotalMolweight | 330.255 |
| Molweight | 330.255 |
| MonoisotopicMass | 330.060036 |
| CLogP | 1.2289 |
| CLogS | -4.456 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 239.6 |
| Relative PSA | 0.46185 |
| PolarSurfaceArea | 156.32 |
| Druglikeness | -7.8089 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-nitrobenzoate | 2 - [(E)-[amino-(3-nitrophenyl)methylidene]amino] 3-nitrobenzoate
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