(3Z)-5-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one
Formula:C15H8NO5Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3Z)-5-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one is a drug-like molecule.
| MolName | (3Z)-5-(4-bromophenyl)-3-[(5-nitrofuran-2-yl)methylidene]furan-2-one |
| MolecularFormula | C15H8NO5Br |
| Smiles | [O-][N+](c1ccc(/C=C(/C=C(c(cc2)ccc2Br)O2)\C2=O)o1)=O |
| InChI | InChI=1S/C15H8BrNO5/c16-11-3-1-9(2-4-11)13-8-10(15(18)22-13)7-12-5-6-14(21-12)17(19)20/h1-8H |
| InChIK | YZCCUHCSZYANIO-UHFFFAOYSA-N |
| TotalMolweight | 362.135 |
| Molweight | 362.135 |
| MonoisotopicMass | 360.958585 |
| CLogP | 2.7669 |
| CLogS | -5.178 |
| H Acceptors | 6 |
| TotalSurfaceArea | 228.68 |
| Relative PSA | 0.29548 |
| PolarSurfaceArea | 85.26 |
| Druglikeness | -4.7071 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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