MolName : (E)-1-[2-[(2-chloropyridin-3-yl)oxymethyl]morpholin-4-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one |
MolecularFormula : C16H17N4O3Cl |
Smiles : O=C(/C=C/c1cnc[nH]1)N1CC(COc2cccnc2Cl)OCC1 |
InChI : InChI=1S/C16H17ClN4O3/c17-16-14(2-1-5-19-16)24-10-13-9-21(6-7-23-13)15(22)4-3-12-8-18-11-20-12/h1-5,8,11,13H,6-7,9-10H2,(H,18,20)/t13-/m1/s1 |
InChIK : LVGLGMVIRXIQJO-CYBMUJFWSA-N |
TotalMolweight : 348.789 |
Molweight : 348.789 |
MonoisotopicMass : 348.098918 |
CLogP : 0.9232 |
CLogS : -1.567 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 264.12 |
Relative PSA : 0.27457 |
PolarSurfaceArea : 80.34 |
Druglikeness : 3.8968 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 24 |
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 : 3 |
BasicNitrogens : 1 |
StereoCon : racemate |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |