MolName : (E)-N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C17H11N4O4Cl |
Smiles : [O-][N+](c1cccc(/C=C/C(Nc2nnc(-c(cc3)ccc3Cl)o2)=O)c1)=O |
InChI : InChI=1S/C17H11ClN4O4/c18-13-7-5-12(6-8-13)16-20-21-17(26-16)19-15(23)9-4-11-2-1-3-14(10-11)22(24)25/h1-10H,(H,19,21,23) |
InChIK : YWQXMGWWSUVOST-UHFFFAOYSA-N |
TotalMolweight : 370.751 |
Molweight : 370.751 |
MonoisotopicMass : 370.046883 |
CLogP : 3.0153 |
CLogS : -6.694 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 274.79 |
Relative PSA : 0.33105 |
PolarSurfaceArea : 113.84 |
Druglikeness : -4.1176 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Amides : 1 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |