MolName : (4E)-5-(4-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione |
MolecularFormula : C27H22NO5Cl |
Smiles : O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1Cl)N(CCc1ccccc1)C1=O)/C1=O |
InChI : InChI=1S/C27H22ClNO5/c28-20-9-6-18(7-10-20)24-23(25(30)19-8-11-21-22(16-19)34-15-14-33-21)26(31)27(32)29(24)13-12-17-4-2-1-3-5-17/h1-11,16,24,30H,12-15H2/t24-/m1/s1 |
InChIK : WZCFADFLHRZCFW-XMMPIXPASA-N |
TotalMolweight : 475.927 |
Molweight : 475.927 |
MonoisotopicMass : 475.118651 |
CLogP : 4.3721 |
CLogS : -4.501 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 343.81 |
Relative PSA : 0.18246 |
PolarSurfaceArea : 76.07 |
Druglikeness : -6.3354 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |