MolName : N-[(Z)-3-morpholin-4-yl-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide |
MolecularFormula : C24H21N3O6 |
Smiles : [O-][N+](c(cccc1)c1-c1ccc(/C=C(/C(N2CCOCC2)=O)\NC(c2ccccc2)=O)o1)=O |
InChI : InChI=1S/C24H21N3O6/c28-23(17-6-2-1-3-7-17)25-20(24(29)26-12-14-32-15-13-26)16-18-10-11-22(33-18)19-8-4-5-9-21(19)27(30)31/h1-11,16H,12-15H2,(H,25,28) |
InChIK : XGNRFSSYOIPXAQ-UHFFFAOYSA-N |
TotalMolweight : 447.446 |
Molweight : 447.446 |
MonoisotopicMass : 447.143037 |
CLogP : 2.9679 |
CLogS : -4.991 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 339.65 |
Relative PSA : 0.28153 |
PolarSurfaceArea : 117.6 |
Druglikeness : 0.61337 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.45455 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |