[2-(2-nitroanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
Formula:C18H13N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(2-nitroanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate is a drug-like molecule.
| MolName | [2-(2-nitroanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate |
| MolecularFormula | C18H13N3O5 |
| Smiles | N#C/C(/C(OCC(Nc(cccc1)c1[N+]([O-])=O)=O)=O)=C/c1ccccc1 |
| InChI | InChI=1S/C18H13N3O5/c19-11-14(10-13-6-2-1-3-7-13)18(23)26-12-17(22)20-15-8-4-5-9-16(15)21(24)25/h1-10H,12H2,(H,20,22) |
| InChIK | YFERJKKYOVSNTP-UHFFFAOYSA-N |
| TotalMolweight | 351.317 |
| Molweight | 351.317 |
| MonoisotopicMass | 351.085522 |
| CLogP | 1.6246 |
| CLogS | -4.133 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 273.83 |
| Relative PSA | 0.33422 |
| PolarSurfaceArea | 125.01 |
| Druglikeness | -6.2302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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