4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]morpholine
Formula:C16H18N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]morpholine is a drug-like molecule.
| MolName | 4-[(5E)-5-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]morpholine |
| MolecularFormula | C16H18N2O3 |
| Smiles | [O-][N+](c1cc(/C=C2/C(N3CCOCC3)=CCC2)ccc1)=O |
| InChI | InChI=1S/C16H18N2O3/c19-18(20)15-5-1-3-13(12-15)11-14-4-2-6-16(14)17-7-9-21-10-8-17/h1,3,5-6,11-12H,2,4,7-10H2 |
| InChIK | PFGIPZGMQLOJTL-UHFFFAOYSA-N |
| TotalMolweight | 286.33 |
| Molweight | 286.33 |
| MonoisotopicMass | 286.131743 |
| CLogP | 1.0231 |
| CLogS | -3.134 |
| H Acceptors | 5 |
| TotalSurfaceArea | 222.21 |
| Relative PSA | 0.19788 |
| PolarSurfaceArea | 58.29 |
| Druglikeness | -4.9618 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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