MolName : (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione |
MolecularFormula : C21H13N4O5F |
Smiles : [O-][N+](c1cccc([C@@H](/C(/C(C2=O)=O)=C(/c(cc3)ccc3F)\O)N2c2ncccn2)c1)=O |
InChI : InChI=1S/C21H13FN4O5/c22-14-7-5-12(6-8-14)18(27)16-17(13-3-1-4-15(11-13)26(30)31)25(20(29)19(16)28)21-23-9-2-10-24-21/h1-11,17,27H/t17-/m0/s1 |
InChIK : YTTIVEVKWFPWRZ-KRWDZBQOSA-N |
TotalMolweight : 420.355 |
Molweight : 420.355 |
MonoisotopicMass : 420.086999 |
CLogP : 1.4198 |
CLogS : -4.034 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 294.39 |
Relative PSA : 0.32301 |
PolarSurfaceArea : 129.21 |
Druglikeness : -7.0284 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.41935 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |