(4Z)-3-(4-bromophenyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one
Formula:C16H9N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-3-(4-bromophenyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-3-(4-bromophenyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one |
| MolecularFormula | C16H9N2O4Br |
| Smiles | [O-][N+](c1ccc(/C=C(/C(c(cc2)ccc2Br)=NO2)\C2=O)cc1)=O |
| InChI | InChI=1S/C16H9BrN2O4/c17-12-5-3-11(4-6-12)15-14(16(20)23-18-15)9-10-1-7-13(8-2-10)19(21)22/h1-9H |
| InChIK | MKLLVGHXJJYFCO-UHFFFAOYSA-N |
| TotalMolweight | 373.161 |
| Molweight | 373.161 |
| MonoisotopicMass | 371.974569 |
| CLogP | 3.5943 |
| CLogS | -5.465 |
| H Acceptors | 6 |
| TotalSurfaceArea | 237.25 |
| Relative PSA | 0.27385 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -8.1499 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6087 |
| 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 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (4Z)-3-(4-bromophenyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one | 2 - (4Z)-3-(4-bromophenyl)-4-[(4-nitrophenyl)methylidene]-1,2-oxazol-5-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off