(4E)-4-(naphthalen-1-ylmethylidene)-2-(3-nitrophenyl)-1,3-oxazol-5-one
Formula:C20H12N2O4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(4E)-4-(naphthalen-1-ylmethylidene)-2-(3-nitrophenyl)-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4E)-4-(naphthalen-1-ylmethylidene)-2-(3-nitrophenyl)-1,3-oxazol-5-one |
| MolecularFormula | C20H12N2O4 |
| Smiles | [O-][N+](c1cc(C(OC2=O)=N/C2=C/c2cccc3ccccc23)ccc1)=O |
| InChI | InChI=1S/C20H12N2O4/c23-20-18(12-14-7-3-6-13-5-1-2-10-17(13)14)21-19(26-20)15-8-4-9-16(11-15)22(24)25/h1-12H |
| InChIK | AYCUKPGGQFHGHR-UHFFFAOYSA-N |
| TotalMolweight | 344.325 |
| Molweight | 344.325 |
| MonoisotopicMass | 344.079708 |
| CLogP | 2.8646 |
| CLogS | -5.985 |
| H Acceptors | 6 |
| TotalSurfaceArea | 253.22 |
| Relative PSA | 0.25658 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -4.1696 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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