(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Molecular Formula : C23H19N4O5F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : low |(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
MolName : (4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
MolecularFormula : C23H19N4O5F |
Smiles : [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3F)\O)N(CCCn3cncc3)C2=O)c1)=O |
InChI : InChI=1S/C23H19FN4O5/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(13-16)28(32)33)27(23(31)22(19)30)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,20,29H,2,10-11H2/t20-/m1/s1 |
InChIK : MTFUSSQNXZJZPQ-HXUWFJFHSA-N |
TotalMolweight : 450.425 |
Molweight : 450.425 |
MonoisotopicMass : 450.133949 |
CLogP : 1.04 |
CLogS : -2.607 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 326.11 |
Relative PSA : 0.27902 |
PolarSurfaceArea : 121.25 |
Druglikeness : -4.2596 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.45455 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |