MolName : (5Z)-2-amino-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]-1,3-thiazol-4-one |
MolecularFormula : C12H9N3O3S |
Smiles : NC(S/C1=C\C=C\c2cc([N+]([O-])=O)ccc2)=NC1=O |
InChI : InChI=1S/C12H9N3O3S/c13-12-14-11(16)10(19-12)6-2-4-8-3-1-5-9(7-8)15(17)18/h1-7H,(H2,13,14,16) |
InChIK : OTAQSFCMERBPRG-UHFFFAOYSA-N |
TotalMolweight : 275.287 |
Molweight : 275.287 |
MonoisotopicMass : 275.036462 |
CLogP : 0.674 |
CLogS : -4.061 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 201.37 |
Relative PSA : 0.43567 |
PolarSurfaceArea : 126.57 |
Druglikeness : -2.6199 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.63158 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |