MolName : (Z)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine |
MolecularFormula : C20H16N6O2 |
Smiles : C1Oc(ccc(-c(c(/C=N\n2cnnc2)c2)nn2-c2ccccc2)c2)c2OC1 |
InChI : InChI=1S/C20H16N6O2/c1-2-4-17(5-3-1)26-12-16(11-23-25-13-21-22-14-25)20(24-26)15-6-7-18-19(10-15)28-9-8-27-18/h1-7,10-14H,8-9H2 |
InChIK : RKGHNWFYFJCVEU-UHFFFAOYSA-N |
TotalMolweight : 372.387 |
Molweight : 372.387 |
MonoisotopicMass : 372.133474 |
CLogP : 2.1261 |
CLogS : -6.005 |
H Acceptors : 8 |
TotalSurfaceArea : 286 |
Relative PSA : 0.27329 |
PolarSurfaceArea : 79.35 |
Druglikeness : -3.2488 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.46429 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 5 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |