(E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one
Formula:C18H16NO5Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one |
| MolecularFormula | C18H16NO5Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(C(C(C2)Br)=CC3=C2OCCCO3)=O)cc1)=O |
| InChI | InChI=1S/C18H16BrNO5/c19-15-11-18-17(24-8-1-9-25-18)10-14(15)16(21)7-4-12-2-5-13(6-3-12)20(22)23/h2-7,10,15H,1,8-9,11H2/t15-/m0/s1 |
| InChIK | HGCFFFRSTVJXMV-HNNXBMFYSA-N |
| TotalMolweight | 406.231 |
| Molweight | 406.231 |
| MonoisotopicMass | 405.021185 |
| CLogP | 2.369 |
| CLogS | -4.743 |
| H Acceptors | 6 |
| TotalSurfaceArea | 267.98 |
| Relative PSA | 0.23681 |
| PolarSurfaceArea | 81.35 |
| Druglikeness | -10.094 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one | 2 - (E)-1-(8-bromo-3,4,8,9-tetrahydro-2H-1,5-benzodioxepin-7-yl)-3-(4-nitrophenyl)prop-2-en-1-one
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