(Z)-4-difluoroboranyloxy-4-(4-nitrophenyl)but-3-en-2-one
Formula:C10H8NO4BF2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-4-difluoroboranyloxy-4-(4-nitrophenyl)but-3-en-2-one is a drug-like molecule.
| MolName | (Z)-4-difluoroboranyloxy-4-(4-nitrophenyl)but-3-en-2-one |
| MolecularFormula | C10H8NO4BF2 |
| Smiles | CC(/C=C(/c(cc1)ccc1[N+]([O-])=O)\OB(F)F)=O |
| InChI | InChI=1S/C10H8BF2NO4/c1-7(15)6-10(18-11(12)13)8-2-4-9(5-3-8)14(16)17/h2-6H,1H3 |
| InChIK | ORMGMNGEIVRUAC-UHFFFAOYSA-N |
| TotalMolweight | 254.984 |
| Molweight | 254.984 |
| MonoisotopicMass | 255.051445 |
| CLogP | 0.5998 |
| CLogS | -2.105 |
| H Acceptors | 5 |
| TotalSurfaceArea | 188.95 |
| Relative PSA | 0.28293 |
| PolarSurfaceArea | 72.12 |
| Druglikeness | -15.576 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | aromatic nitro; unwanted atom |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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