(4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
Formula:C17H10N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one |
| MolecularFormula | C17H10N2O6 |
| Smiles | [O-][N+](c1c(/C=C2\N=C(c3ccccc3)OC2=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C17H10N2O6/c20-17-12(18-16(25-17)10-4-2-1-3-5-10)6-11-7-14-15(24-9-23-14)8-13(11)19(21)22/h1-8H,9H2 |
| InChIK | QBQIKAXJQIMVPH-UHFFFAOYSA-N |
| TotalMolweight | 338.274 |
| Molweight | 338.274 |
| MonoisotopicMass | 338.053888 |
| CLogP | 1.7816 |
| CLogS | -5.09 |
| H Acceptors | 8 |
| TotalSurfaceArea | 238.88 |
| Relative PSA | 0.3557 |
| PolarSurfaceArea | 102.94 |
| Druglikeness | -4.1594 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one | 2 - (4Z)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
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