MolName : (E)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C16H9N4O5Br |
Smiles : N#C/C(/C(Nc(ccc([N+]([O-])=O)c1)c1Br)=O)=C\c1cc([N+]([O-])=O)ccc1 |
InChI : InChI=1S/C16H9BrN4O5/c17-14-8-13(21(25)26)4-5-15(14)19-16(22)11(9-18)6-10-2-1-3-12(7-10)20(23)24/h1-8H,(H,19,22) |
InChIK : OKJWMYCFMMDSFA-UHFFFAOYSA-N |
TotalMolweight : 417.174 |
Molweight : 417.174 |
MonoisotopicMass : 415.975632 |
CLogP : 1.8703 |
CLogS : -5.524 |
H Acceptors : 9 |
H Donors : 1 |
TotalSurfaceArea : 274.62 |
Relative PSA : 0.36013 |
PolarSurfaceArea : 144.53 |
Druglikeness : -8.6409 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |