MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione |
MolecularFormula : C22H15N3O7S |
Smiles : [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)cc4c3OCCO4)\O)N2c2nccs2)c1)=O |
InChI : InChI=1S/C22H15N3O7S/c26-19(13-4-5-15-16(11-13)32-8-7-31-15)17-18(12-2-1-3-14(10-12)25(29)30)24(21(28)20(17)27)22-23-6-9-33-22/h1-6,9-11,18,26H,7-8H2/t18-/m1/s1 |
InChIK : BJIARTWHQMLVQD-GOSISDBHSA-N |
TotalMolweight : 465.441 |
Molweight : 465.441 |
MonoisotopicMass : 465.063072 |
CLogP : 2.1168 |
CLogS : -4.368 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 319.24 |
Relative PSA : 0.38993 |
PolarSurfaceArea : 163.02 |
Druglikeness : -11.911 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.42424 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |