MolName : 11-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid |
MolecularFormula : C21H26N2O5S2 |
Smiles : [O-][N+](c1cccc(/C=C(/C(N2CCCCCCCCCCC(O)=O)=O)\SC2=S)c1)=O |
InChI : InChI=1S/C21H26N2O5S2/c24-19(25)12-7-5-3-1-2-4-6-8-13-22-20(26)18(30-21(22)29)15-16-10-9-11-17(14-16)23(27)28/h9-11,14-15H,1-8,12-13H2,(H,24,25) |
InChIK : VVNYEVFVQPJEGW-UHFFFAOYSA-N |
TotalMolweight : 450.578 |
Molweight : 450.578 |
MonoisotopicMass : 450.128313 |
CLogP : 3.6951 |
CLogS : -5.803 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 348.09 |
Relative PSA : 0.34083 |
PolarSurfaceArea : 160.82 |
Druglikeness : -11.708 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.7 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |