MolName : (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate |
MolecularFormula : C16H11N3O5S |
Smiles : [O-][N+](c1cccc(/C=C/C(OCC(N=C2SC=CN22)=CC2=O)=O)c1)=O |
InChI : InChI=1S/C16H11N3O5S/c20-14-9-12(17-16-18(14)6-7-25-16)10-24-15(21)5-4-11-2-1-3-13(8-11)19(22)23/h1-9H,10H2 |
InChIK : FKGSQFILYQNOPE-UHFFFAOYSA-N |
TotalMolweight : 357.345 |
Molweight : 357.345 |
MonoisotopicMass : 357.041942 |
CLogP : 0.8692 |
CLogS : -4.21 |
H Acceptors : 8 |
TotalSurfaceArea : 257.66 |
Relative PSA : 0.38442 |
PolarSurfaceArea : 130.09 |
Druglikeness : -6.1009 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |