MolName : (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
MolecularFormula : C25H22N3O5F |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1F)N(CCCn1cncc1)C1=O)/C1=O |
InChI : InChI=1S/C25H22FN3O5/c26-18-5-2-16(3-6-18)22-21(23(30)17-4-7-19-20(14-17)34-13-12-33-19)24(31)25(32)29(22)10-1-9-28-11-8-27-15-28/h2-8,11,14-15,22,30H,1,9-10,12-13H2/t22-/m1/s1 |
InChIK : YFUKERKFKRCXQK-JOCHJYFZSA-N |
TotalMolweight : 463.464 |
Molweight : 463.464 |
MonoisotopicMass : 463.15435 |
CLogP : 2.1108 |
CLogS : -2.329 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 336.46 |
Relative PSA : 0.23946 |
PolarSurfaceArea : 93.89 |
Druglikeness : -6.3092 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |