MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
MolecularFormula : C27H22N2O7 |
Smiles : [O-][N+](c1cc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCCO4)\O)N(CCc3ccccc3)C2=O)ccc1)=O |
InChI : InChI=1S/C27H22N2O7/c30-25(19-9-10-21-22(16-19)36-14-13-35-21)23-24(18-7-4-8-20(15-18)29(33)34)28(27(32)26(23)31)12-11-17-5-2-1-3-6-17/h1-10,15-16,24,30H,11-14H2/t24-/m1/s1 |
InChIK : YFNTXFNNRMOJLP-XMMPIXPASA-N |
TotalMolweight : 486.479 |
Molweight : 486.479 |
MonoisotopicMass : 486.142703 |
CLogP : 2.8445 |
CLogS : -4.225 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 352.06 |
Relative PSA : 0.26459 |
PolarSurfaceArea : 121.89 |
Druglikeness : -11.424 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.44444 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |