MolName : (E)-1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-nitrophenyl)prop-2-en-1-one |
MolecularFormula : C18H14NO5Br |
Smiles : [O-][N+](c1cccc(/C=C/C(c(cc2OCCCOc2c2)c2Br)=O)c1)=O |
InChI : InChI=1S/C18H14BrNO5/c19-15-11-18-17(24-7-2-8-25-18)10-14(15)16(21)6-5-12-3-1-4-13(9-12)20(22)23/h1,3-6,9-11H,2,7-8H2 |
InChIK : CMKYDJPPEIKLAX-UHFFFAOYSA-N |
TotalMolweight : 404.215 |
Molweight : 404.215 |
MonoisotopicMass : 403.005535 |
CLogP : 3.4282 |
CLogS : -5.586 |
H Acceptors : 6 |
TotalSurfaceArea : 267.35 |
Relative PSA : 0.23737 |
PolarSurfaceArea : 81.35 |
Druglikeness : -7.1999 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |