(4Z)-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-(piperidin-1-ylmethylidene)-1,3-oxazol-5-one
Formula:C17H17N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-(piperidin-1-ylmethylidene)-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-(piperidin-1-ylmethylidene)-1,3-oxazol-5-one |
| MolecularFormula | C17H17N3O4 |
| Smiles | [O-][N+](c1cc(/C=C/C(OC2=O)=N/C2=C\N2CCCCC2)ccc1)=O |
| InChI | InChI=1S/C17H17N3O4/c21-17-15(12-19-9-2-1-3-10-19)18-16(24-17)8-7-13-5-4-6-14(11-13)20(22)23/h4-8,11-12H,1-3,9-10H2 |
| InChIK | GBXZZSGQVYYYOP-UHFFFAOYSA-N |
| TotalMolweight | 327.339 |
| Molweight | 327.339 |
| MonoisotopicMass | 327.121907 |
| CLogP | 0.8862 |
| CLogS | -3.782 |
| H Acceptors | 7 |
| TotalSurfaceArea | 250.96 |
| Relative PSA | 0.27303 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -3.7917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-(piperidin-1-ylmethylidene)-1,3-oxazol-5-one | 2 - (4Z)-2-[(E)-2-(3-nitrophenyl)ethenyl]-4-(piperidin-1-ylmethylidene)-1,3-oxazol-5-one
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