(4E)-4-[(2-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
Formula:C16H9N2O4Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(4E)-4-[(2-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4E)-4-[(2-chlorophenyl)methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one |
| MolecularFormula | C16H9N2O4Cl |
| Smiles | [O-][N+](c1cccc(C(OC2=O)=N/C2=C/c(cccc2)c2Cl)c1)=O |
| InChI | InChI=1S/C16H9ClN2O4/c17-13-7-2-1-4-10(13)9-14-16(20)23-15(18-14)11-5-3-6-12(8-11)19(21)22/h1-9H |
| InChIK | WNVXPGJGTXGANB-UHFFFAOYSA-N |
| TotalMolweight | 328.71 |
| Molweight | 328.71 |
| MonoisotopicMass | 328.025085 |
| CLogP | 2.2762 |
| CLogS | -5.115 |
| H Acceptors | 6 |
| TotalSurfaceArea | 234.04 |
| Relative PSA | 0.2776 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -4.0702 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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