3,5-dinitro-N-[(Z)-[3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
Formula:C19H14N4O8S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,5-dinitro-N-[(Z)-[3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide is not a drug-like molecule.
| MolName | 3,5-dinitro-N-[(Z)-[3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide |
| MolecularFormula | C19H14N4O8S |
| Smiles | [O-][N+](c1cc(C(N/N=C2\C(OC3)OC3C3C2C3C(c2cccs2)=O)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C19H14N4O8S/c24-17(12-2-1-3-32-12)15-13-11-7-30-19(31-11)16(14(13)15)20-21-18(25)8-4-9(22(26)27)6-10(5-8)23(28)29/h1-6,11,13-15,19H,7H2,(H,21,25) |
| InChIK | OZCNKKYIDMVWOO-UHFFFAOYSA-N |
| TotalMolweight | 458.406 |
| Molweight | 458.406 |
| MonoisotopicMass | 458.053236 |
| CLogP | 0.2318 |
| CLogS | -5.402 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 301.99 |
| Relative PSA | 0.49753 |
| PolarSurfaceArea | 196.87 |
| Druglikeness | 0.79333 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon | unknown chirality |
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1 - 3,5-dinitro-N-[(Z)-[3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide | 2 - 3,5-dinitro-N-[(Z)-[3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
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