6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
Formula:C26H17N2O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is not a drug-like molecule.
| MolName | 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one |
| MolecularFormula | C26H17N2O6Br |
| Smiles | [O-][N+](c1c(/C=C/C(C2=C(c3ccccc3)c(cc(cc3)Br)c3NC2=O)=O)cc2OCCOc2c1)=O |
| InChI | InChI=1S/C26H17BrN2O6/c27-17-7-8-19-18(13-17)24(15-4-2-1-3-5-15)25(26(31)28-19)21(30)9-6-16-12-22-23(35-11-10-34-22)14-20(16)29(32)33/h1-9,12-14H,10-11H2,(H,28,31) |
| InChIK | ALJYKMCZEQCDCE-UHFFFAOYSA-N |
| TotalMolweight | 533.333 |
| Molweight | 533.333 |
| MonoisotopicMass | 532.026999 |
| CLogP | 3.8422 |
| CLogS | -6.679 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 351.98 |
| Relative PSA | 0.2499 |
| PolarSurfaceArea | 110.45 |
| Druglikeness | -10.272 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one | 2 - 6-bromo-3-[(E)-3-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
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