(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione
Formula:C17H11NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)oxolane-2,3-dione |
| MolecularFormula | C17H11NO6 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccccc3)\O)OC2=O)ccc1)=O |
| InChI | InChI=1S/C17H11NO6/c19-14(10-5-2-1-3-6-10)13-15(20)17(21)24-16(13)11-7-4-8-12(9-11)18(22)23/h1-9,16,19H/t16-/m1/s1 |
| InChIK | VCVWSRHVMHLGJU-MRXNPFEDSA-N |
| TotalMolweight | 325.275 |
| Molweight | 325.275 |
| MonoisotopicMass | 325.058639 |
| CLogP | 0.9081 |
| CLogS | -3.106 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 230.46 |
| Relative PSA | 0.3454 |
| PolarSurfaceArea | 109.42 |
| Druglikeness | -13.22 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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