MolName : 4-[(Z)-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile |
MolecularFormula : C19H14N4O2S |
Smiles : N#Cc1ccc(/C=N\Nc2nc(-c(cc3)cc4c3OCCO4)cs2)cc1 |
InChI : InChI=1S/C19H14N4O2S/c20-10-13-1-3-14(4-2-13)11-21-23-19-22-16(12-26-19)15-5-6-17-18(9-15)25-8-7-24-17/h1-6,9,11-12H,7-8H2,(H,22,23) |
InChIK : XLHUJNQZAPSLSH-UHFFFAOYSA-N |
TotalMolweight : 362.412 |
Molweight : 362.412 |
MonoisotopicMass : 362.083746 |
CLogP : 6.0308 |
CLogS : -5.615 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 279.43 |
Relative PSA : 0.31443 |
PolarSurfaceArea : 107.77 |
Druglikeness : -7.6495 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.69231 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |