MolName : 1-[(E)-3-morpholin-4-yl-1-(6-nitro-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]pyridin-2-one |
MolecularFormula : C19H17N3O7 |
Smiles : [O-][N+](c1c(/C=C(\C(N2CCOCC2)=O)/N(C=CC=C2)C2=O)cc2OCOc2c1)=O |
InChI : InChI=1S/C19H17N3O7/c23-18-3-1-2-4-21(18)15(19(24)20-5-7-27-8-6-20)9-13-10-16-17(29-12-28-16)11-14(13)22(25)26/h1-4,9-11H,5-8,12H2 |
InChIK : NRKAOQGFRSUPMV-UHFFFAOYSA-N |
TotalMolweight : 399.358 |
Molweight : 399.358 |
MonoisotopicMass : 399.106652 |
CLogP : 0.9303 |
CLogS : -3.362 |
H Acceptors : 10 |
TotalSurfaceArea : 289.04 |
Relative PSA : 0.32383 |
PolarSurfaceArea : 114.13 |
Druglikeness : -2.2952 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.41379 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |