MolName : (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one |
MolecularFormula : C24H18N2O3S |
Smiles : O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2)c1cccs1 |
InChI : InChI=1S/C24H18N2O3S/c27-20(23-7-4-14-30-23)10-8-18-16-26(19-5-2-1-3-6-19)25-24(18)17-9-11-21-22(15-17)29-13-12-28-21/h1-11,14-16H,12-13H2 |
InChIK : MWHXIPJNGMEQAX-UHFFFAOYSA-N |
TotalMolweight : 414.484 |
Molweight : 414.484 |
MonoisotopicMass : 414.103813 |
CLogP : 4.0682 |
CLogS : -5.545 |
H Acceptors : 5 |
TotalSurfaceArea : 314.71 |
Relative PSA : 0.22637 |
PolarSurfaceArea : 81.59 |
Druglikeness : -1.8841 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.46667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |