(E)-2-cyano-N-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C16H10N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-N-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-N-(3-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C16H10N4O5 |
| Smiles | N#C/C(/C(Nc1cccc([N+]([O-])=O)c1)=O)=C\c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H10N4O5/c17-10-12(8-11-4-6-14(7-5-11)19(22)23)16(21)18-13-2-1-3-15(9-13)20(24)25/h1-9H,(H,18,21) |
| InChIK | PCNSAKBBVNHVNR-UHFFFAOYSA-N |
| TotalMolweight | 338.278 |
| Molweight | 338.278 |
| MonoisotopicMass | 338.065121 |
| CLogP | 1.1451 |
| CLogS | -4.69 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 255.99 |
| Relative PSA | 0.38634 |
| PolarSurfaceArea | 144.53 |
| Druglikeness | -6.8509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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