MolName : (E)-1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one |
MolecularFormula : C17H17N3O3F2 |
Smiles : O=C(/C=C/c1cnc[nH]1)N1CC(COc(cc(cc2)F)c2F)OCC1 |
InChI : InChI=1S/C17H17F2N3O3/c18-12-1-3-15(19)16(7-12)25-10-14-9-22(5-6-24-14)17(23)4-2-13-8-20-11-21-13/h1-4,7-8,11,14H,5-6,9-10H2,(H,20,21)/t14-/m1/s1 |
InChIK : GHDGJKPHWPHTEL-CQSZACIVSA-N |
TotalMolweight : 349.336 |
Molweight : 349.336 |
MonoisotopicMass : 349.123798 |
CLogP : 1.4223 |
CLogS : -2.491 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 262.64 |
Relative PSA : 0.23435 |
PolarSurfaceArea : 67.45 |
Druglikeness : 2.5068 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 7 |
Amides : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |