MolName : (E)-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C19H14N4O6 |
Smiles : [O-][N+](c1cc(/C=C/C(Nc2nnc(-c(cc3)cc4c3OCCO4)o2)=O)ccc1)=O |
InChI : InChI=1S/C19H14N4O6/c24-17(7-4-12-2-1-3-14(10-12)23(25)26)20-19-22-21-18(29-19)13-5-6-15-16(11-13)28-9-8-27-15/h1-7,10-11H,8-9H2,(H,20,22,24) |
InChIK : ACZYPRMUQVMXFK-UHFFFAOYSA-N |
TotalMolweight : 394.342 |
Molweight : 394.342 |
MonoisotopicMass : 394.091336 |
CLogP : 2.3881 |
CLogS : -6.14 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 293.39 |
Relative PSA : 0.37823 |
PolarSurfaceArea : 132.3 |
Druglikeness : -11.217 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.62069 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 5 |
Amides : 1 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |