(2E)-2-[(3-nitroanilino)methylidene]cyclopentan-1-one
Formula:C12H12N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-2-[(3-nitroanilino)methylidene]cyclopentan-1-one is a drug-like molecule.
| MolName | (2E)-2-[(3-nitroanilino)methylidene]cyclopentan-1-one |
| MolecularFormula | C12H12N2O3 |
| Smiles | [O-][N+](c1cc(N/C=C(\CCC2)/C2=O)ccc1)=O |
| InChI | InChI=1S/C12H12N2O3/c15-12-6-1-3-9(12)8-13-10-4-2-5-11(7-10)14(16)17/h2,4-5,7-8,13H,1,3,6H2 |
| InChIK | LLDSIEQCWAZSRW-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 | 0.58824 |
| 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 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-2-[(3-nitroanilino)methylidene]cyclopentan-1-one | 2 - (2E)-2-[(3-nitroanilino)methylidene]cyclopentan-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off