MolName : 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine |
MolecularFormula : C18H14N4O4S |
Smiles : [O-][N+](c1ccc(/C=N\Nc2nc(-c(cc3)cc4c3OCCO4)cs2)cc1)=O |
InChI : InChI=1S/C18H14N4O4S/c23-22(24)14-4-1-12(2-5-14)10-19-21-18-20-15(11-27-18)13-3-6-16-17(9-13)26-8-7-25-16/h1-6,9-11H,7-8H2,(H,20,21) |
InChIK : ULDPYJKUFWFOPI-UHFFFAOYSA-N |
TotalMolweight : 382.399 |
Molweight : 382.399 |
MonoisotopicMass : 382.073576 |
CLogP : 5.1032 |
CLogS : -5.302 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 281.39 |
Relative PSA : 0.37215 |
PolarSurfaceArea : 129.8 |
Druglikeness : -8.4864 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |