(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one
Molecular Formula : C12H12N2O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : high |(3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one is a drug-like molecule.
MolName : (3E)-3-[(6-amino-1,3-benzodioxol-5-yl)methylidene]pyrrolidin-2-one |
MolecularFormula : C12H12N2O3 |
Smiles : Nc1c(/C=C(\CCN2)/C2=O)cc2OCOc2c1 |
InChI : InChI=1S/C12H12N2O3/c13-9-5-11-10(16-6-17-11)4-8(9)3-7-1-2-14-12(7)15/h3-5H,1-2,6,13H2,(H,14,15) |
InChIK : TYOMHHBDEQTKDD-UHFFFAOYSA-N |
TotalMolweight : 232.238 |
Molweight : 232.238 |
MonoisotopicMass : 232.084793 |
CLogP : 1.0176 |
CLogS : -3.018 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 169.98 |
Relative PSA : 0.35163 |
PolarSurfaceArea : 73.58 |
Druglikeness : 3.4871 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Amides : 1 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |