MolName : (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
MolecularFormula : C23H16N3O5Cl |
Smiles : [O-][N+](c1cccc(C(/C(/C2=O)=C(/c(cc3)ccc3Cl)\O)N(Cc3cnccc3)C2=O)c1)=O |
InChI : InChI=1S/C23H16ClN3O5/c24-17-8-6-15(7-9-17)21(28)19-20(16-4-1-5-18(11-16)27(31)32)26(23(30)22(19)29)13-14-3-2-10-25-12-14/h1-12,20,28H,13H2/t20-/m1/s1 |
InChIK : HVCYDIBZADLBHJ-HXUWFJFHSA-N |
TotalMolweight : 449.849 |
Molweight : 449.849 |
MonoisotopicMass : 449.077849 |
CLogP : 2.0407 |
CLogS : -3.872 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 318.46 |
Relative PSA : 0.26415 |
PolarSurfaceArea : 116.32 |
Druglikeness : -4.4847 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.4375 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |