(E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide
Formula:C17H11N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitrophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]prop-2-enamide |
| MolecularFormula | C17H11N5O5 |
| Smiles | N#C/C(/C(N/N=C\c1cccc([N+]([O-])=O)c1)=O)=C\c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C17H11N5O5/c18-10-14(7-12-3-1-5-15(8-12)21(24)25)17(23)20-19-11-13-4-2-6-16(9-13)22(26)27/h1-9,11H,(H,20,23) |
| InChIK | TWSJWRKHKIMBOZ-UHFFFAOYSA-N |
| TotalMolweight | 365.304 |
| Molweight | 365.304 |
| MonoisotopicMass | 365.07602 |
| CLogP | 1.5396 |
| CLogS | -5.283 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 280.75 |
| Relative PSA | 0.39327 |
| PolarSurfaceArea | 156.89 |
| Druglikeness | -4.1306 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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