MolName : (E)-2-(aziridin-1-ylmethyl)-1,3-diphenylprop-2-en-1-one |
MolecularFormula : C18H17NO |
Smiles : O=C(/C(/CN1CC1)=C/c1ccccc1)c1ccccc1 |
InChI : InChI=1S/C18H17NO/c20-18(16-9-5-2-6-10-16)17(14-19-11-12-19)13-15-7-3-1-4-8-15/h1-10,13H,11-12,14H2 |
InChIK : UGDDWGROOQVRHT-UHFFFAOYSA-N |
TotalMolweight : 263.339 |
Molweight : 263.339 |
MonoisotopicMass : 263.131014 |
CLogP : 3.3107 |
CLogS : -3.233 |
H Acceptors : 2 |
TotalSurfaceArea : 211.56 |
Relative PSA : 0.068964 |
PolarSurfaceArea : 20.08 |
Druglikeness : 4.3215 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.55 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |