MolName : (3E)-3-[(4-aminophenyl)methylidene]oxolan-2-one |
MolecularFormula : C11H11NO2 |
Smiles : Nc1ccc(/C=C(\CCO2)/C2=O)cc1 |
InChI : InChI=1S/C11H11NO2/c12-10-3-1-8(2-4-10)7-9-5-6-14-11(9)13/h1-4,7H,5-6,12H2 |
InChIK : QHORWUVDDBIDJI-UHFFFAOYSA-N |
TotalMolweight : 189.213 |
Molweight : 189.213 |
MonoisotopicMass : 189.078979 |
CLogP : 1.0497 |
CLogS : -2.443 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 148.26 |
Relative PSA : 0.2584 |
PolarSurfaceArea : 52.32 |
Druglikeness : 0.50939 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |