MolName : (4E)-5-(4-bromophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
MolecularFormula : C25H19N2O5Br |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Br)N(Cc1cnccc1)C1=O)/C1=O |
InChI : InChI=1S/C25H19BrN2O5/c26-18-6-3-16(4-7-18)22-21(23(29)17-5-8-19-20(12-17)33-11-10-32-19)24(30)25(31)28(22)14-15-2-1-9-27-13-15/h1-9,12-13,22,29H,10-11,14H2/t22-/m1/s1 |
InChIK : DBCNYOZLNRQCRI-JOCHJYFZSA-N |
TotalMolweight : 507.339 |
Molweight : 507.339 |
MonoisotopicMass : 506.047734 |
CLogP : 3.0603 |
CLogS : -3.692 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 332.02 |
Relative PSA : 0.22197 |
PolarSurfaceArea : 88.96 |
Druglikeness : -8.3679 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45455 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |