(2E)-2-[(4-nitroanilino)methylidene]cyclopentan-1-one
Formula:C12H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(4-nitroanilino)methylidene]cyclopentan-1-one is a drug-like molecule.
| MolName | (2E)-2-[(4-nitroanilino)methylidene]cyclopentan-1-one |
| MolecularFormula | C12H12N2O3 |
| Smiles | [O-][N+](c(cc1)ccc1N/C=C(\CCC1)/C1=O)=O |
| InChI | InChI=1S/C12H12N2O3/c15-12-3-1-2-9(12)8-13-10-4-6-11(7-5-10)14(16)17/h4-8,13H,1-3H2 |
| InChIK | MMBGXJRDDJXSSI-UHFFFAOYSA-N |
| TotalMolweight | 232.238 |
| Molweight | 232.238 |
| MonoisotopicMass | 232.084793 |
| CLogP | 0.9979 |
| CLogS | -3.332 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 178.63 |
| Relative PSA | 0.30745 |
| PolarSurfaceArea | 74.92 |
| Druglikeness | -8.2825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2E)-2-[(4-nitroanilino)methylidene]cyclopentan-1-one | 2 - (2E)-2-[(4-nitroanilino)methylidene]cyclopentan-1-one
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