MolName : N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine |
MolecularFormula : C19H16N3O2ClS |
Smiles : Clc1c(/C=N\Nc2ncc(-c(cc3)cc4c3OCCCO4)s2)cccc1 |
InChI : InChI=1S/C19H16ClN3O2S/c20-15-5-2-1-4-14(15)11-22-23-19-21-12-18(26-19)13-6-7-16-17(10-13)25-9-3-8-24-16/h1-2,4-7,10-12H,3,8-9H2,(H,21,23) |
InChIK : VRVVPJGNLAIBEN-UHFFFAOYSA-N |
TotalMolweight : 385.874 |
Molweight : 385.874 |
MonoisotopicMass : 385.065174 |
CLogP : 7.2913 |
CLogS : -6.177 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 286.9 |
Relative PSA : 0.25898 |
PolarSurfaceArea : 83.98 |
Druglikeness : 2.6997 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.61538 |
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 : 5 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |